tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H26ClFN2O4 — CID 71009329

IUPACtert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC[C@@H](NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)OC(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C20H26ClFN2O4/c1-20(2,3)28-19(26)24-9-11-8-13(11)17(24)18(25)23-15(10-27-4)12-6-5-7-14(21)16(12)22/h5-7,11,13,15,17H,8-10H2,1-4H3,(H,23,25)/t11-,13-,15-,17+/m1/s1
InChIKeyPJXWNXXAFGRYEP-MDRZDLKXSA-N
MW412.89 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 71009329) has the molecular formula C20H26ClFN2O4 and a molecular weight of 412.89 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID71009329
Molecular FormulaC20H26ClFN2O4
Molecular Weight412.89 g/mol
Exact Mass412.16
IUPAC Nametert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC[C@@H](NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)OC(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C20H26ClFN2O4/c1-20(2,3)28-19(26)24-9-11-8-13(11)17(24)18(25)23-15(10-27-4)12-6-5-7-14(21)16(12)22/h5-7,11,13,15,17H,8-10H2,1-4H3,(H,23,25)/t11-,13-,15-,17+/m1/s1
InChIKeyPJXWNXXAFGRYEP-MDRZDLKXSA-N
XLogP3.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
CID 165494137
[3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate
CID 130301643
tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90019884
tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70824654
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67191107
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118241549
tert-butyl (2R,3R,4R)-4-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 86673849
1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium
CID 155734301
tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126628845

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 71009329) is tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC[C@@H](NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)OC(C)(C)C)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PJXWNXXAFGRYEP-MDRZDLKXSA-N. The full InChI is InChI=1S/C20H26ClFN2O4/c1-20(2,3)28-19(26)24-9-11-8-13(11)17(24)18(25)23-15(10-27-4)12-6-5-7-14(21)16(12)22/h5-7,11,13,15,17H,8-10H2,1-4H3,(H,23,25)/t11-,13-,15-,17+/m1/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 412.89 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 71009329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).