4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid

C16H21ClN2O4 — CID 146361460

IUPAC4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(22)18-11-6-7-19(9-11)13-8-10(17)4-5-12(13)14(20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,22)(H,20,21)/t11-/m0/s1
InChIKeyOCMXBERWUFFVQL-NSHDSACASA-N
MW340.81 g/mol
LogP3.14
Rot. Bonds3

About 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid

4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid (PubChem CID 146361460) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
PubChem CID146361460
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(22)18-11-6-7-19(9-11)13-8-10(17)4-5-12(13)14(20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,22)(H,20,21)/t11-/m0/s1
InChIKeyOCMXBERWUFFVQL-NSHDSACASA-N
XLogP3.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid (CID 146361460) is 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid is CC(C)(C)OC(=O)N[C@H]1CCN(c2cc(Cl)ccc2C(=O)O)C1.
What is the InChIKey of 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid?
The InChIKey is OCMXBERWUFFVQL-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(22)18-11-6-7-19(9-11)13-8-10(17)4-5-12(13)14(20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,22)(H,20,21)/t11-/m0/s1.
What are the key properties of 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid?
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid has a molecular weight of 340.81 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 146361460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).