tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C27H35F2N3O6 — CID 177280011

IUPACtert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C
InChIInChI=1S/C27H35F2N3O6/c1-26(2,3)38-25(36)32-12-16-21(27(16,4)5)22(32)24(35)31-18(10-14-8-9-30-23(14)34)19(33)13-37-20-7-6-15(28)11-17(20)29/h6-7,11,14,16,18,21-22H,8-10,12-13H2,1-5H3,(H,30,34)(H,31,35)/t14?,16-,18-,21-,22-/m0/s1
InChIKeyPQAUULCETDQWES-SYGCQNSHSA-N
MW535.59 g/mol
LogP2.82
Rot. Bonds8

About tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 177280011) has the molecular formula C27H35F2N3O6 and a molecular weight of 535.59 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID177280011
Molecular FormulaC27H35F2N3O6
Molecular Weight535.59 g/mol
Exact Mass535.25
IUPAC Nametert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C
InChIInChI=1S/C27H35F2N3O6/c1-26(2,3)38-25(36)32-12-16-21(27(16,4)5)22(32)24(35)31-18(10-14-8-9-30-23(14)34)19(33)13-37-20-7-6-15(28)11-17(20)29/h6-7,11,14,16,18,21-22H,8-10,12-13H2,1-5H3,(H,30,34)(H,31,35)/t14?,16-,18-,21-,22-/m0/s1
InChIKeyPQAUULCETDQWES-SYGCQNSHSA-N
XLogP2.82
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 177280018
tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 165393959
(1R,2S,5S)-3-[2-(3-fluoro-4-methoxyphenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171346460
(1R,2S,5S)-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166169891
(1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170511
(2R)-3-[2-(2,4-dichlorophenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162533635
(1R,2S,5S)-3-[(2S)-2-hydroxy-2-methylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170638
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166475688
(1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170400
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170165831
methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 165393939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 177280011) is tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PQAUULCETDQWES-SYGCQNSHSA-N. The full InChI is InChI=1S/C27H35F2N3O6/c1-26(2,3)38-25(36)32-12-16-21(27(16,4)5)22(32)24(35)31-18(10-14-8-9-30-23(14)34)19(33)13-37-20-7-6-15(28)11-17(20)29/h6-7,11,14,16,18,21-22H,8-10,12-13H2,1-5H3,(H,30,34)(H,31,35)/t14?,16-,18-,21-,22-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 535.59 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 177280011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).