(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid

C18H22ClNO4 — CID 169089681

IUPAC(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1[C@@H](C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO4/c1-18(2,3)24-17(23)20-9-11-8-13(11)15(20)14(16(21)22)10-4-6-12(19)7-5-10/h4-7,11,13-15H,8-9H2,1-3H3,(H,21,22)/t11?,13-,14-,15-/m0/s1
InChIKeyBVIALZNAOJYGDR-JZKRNLGJSA-N
MW351.83 g/mol
LogP3.76
Rot. Bonds3

About (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid

(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid (PubChem CID 169089681) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid
PubChem CID169089681
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1[C@@H](C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO4/c1-18(2,3)24-17(23)20-9-11-8-13(11)15(20)14(16(21)22)10-4-6-12(19)7-5-10/h4-7,11,13-15H,8-9H2,1-3H3,(H,21,22)/t11?,13-,14-,15-/m0/s1
InChIKeyBVIALZNAOJYGDR-JZKRNLGJSA-N
XLogP3.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
CID 66845289
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl (1R,2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169118534
tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate
CID 177060354
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid (CID 169089681) is (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid is CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1[C@@H](C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid?
The InChIKey is BVIALZNAOJYGDR-JZKRNLGJSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-18(2,3)24-17(23)20-9-11-8-13(11)15(20)14(16(21)22)10-4-6-12(19)7-5-10/h4-7,11,13-15H,8-9H2,1-3H3,(H,21,22)/t11?,13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid?
(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid has a molecular weight of 351.83 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid is sourced from PubChem (CID 169089681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).