[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C18H27F2N3O4 — CID 146985093

IUPAC[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H27F2N3O4/c1-17(2,3)13(15(25)23-6-4-5-12(23)14(21)24)22-16(26)27-9-7-10-11(8-9)18(10,19)20/h9-13H,4-8H2,1-3H3,(H2,21,24)(H,22,26)/t9?,10-,11+,12-,13+/m0/s1
InChIKeyAPBSHABHDXHAAJ-NTWDBFDFSA-N
MW387.43 g/mol
LogP1.65
Rot. Bonds4

About [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 146985093) has the molecular formula C18H27F2N3O4 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID146985093
Molecular FormulaC18H27F2N3O4
Molecular Weight387.43 g/mol
Exact Mass387.20
IUPAC Name[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H27F2N3O4/c1-17(2,3)13(15(25)23-6-4-5-12(23)14(21)24)22-16(26)27-9-7-10-11(8-9)18(10,19)20/h9-13H,4-8H2,1-3H3,(H2,21,24)(H,22,26)/t9?,10-,11+,12-,13+/m0/s1
InChIKeyAPBSHABHDXHAAJ-NTWDBFDFSA-N
XLogP1.65
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70290394
1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70287135
hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143786485
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70285068
methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 163470411
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70281996
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70282084
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 146985093) is [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is APBSHABHDXHAAJ-NTWDBFDFSA-N. The full InChI is InChI=1S/C18H27F2N3O4/c1-17(2,3)13(15(25)23-6-4-5-12(23)14(21)24)22-16(26)27-9-7-10-11(8-9)18(10,19)20/h9-13H,4-8H2,1-3H3,(H2,21,24)(H,22,26)/t9?,10-,11+,12-,13+/m0/s1.
What are the key properties of [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 387.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146985093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).