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

C18H24ClN3O5 — CID 87779497

IUPAC3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCN[C@@H]1CCCN1C(=O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(26)21-10-20-14-5-4-8-22(14)15(23)12-7-6-11(16(24)25)9-13(12)19/h6-7,9,14,20H,4-5,8,10H2,1-3H3,(H,21,26)(H,24,25)/t14-/m0/s1
InChIKeyMCBUDUWDICWBES-AWEZNQCLSA-N
MW397.86 g/mol
LogP2.67
Rot. Bonds5

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

3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 87779497) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid
PubChem CID87779497
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCN[C@@H]1CCCN1C(=O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(26)21-10-20-14-5-4-8-22(14)15(23)12-7-6-11(16(24)25)9-13(12)19/h6-7,9,14,20H,4-5,8,10H2,1-3H3,(H,21,26)(H,24,25)/t14-/m0/s1
InChIKeyMCBUDUWDICWBES-AWEZNQCLSA-N
XLogP2.67
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate
CID 59655103
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline
CID 142911643
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
tert-butyl N-[3-[(2S)-2-benzoylpyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 126819441
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
(4-amino-2-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 119781055
(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 142238320
4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133661
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid
CID 57440535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid (CID 87779497) is 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid is CC(C)(C)OC(=O)NCN[C@@H]1CCCN1C(=O)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is MCBUDUWDICWBES-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(26)21-10-20-14-5-4-8-22(14)15(23)12-7-6-11(16(24)25)9-13(12)19/h6-7,9,14,20H,4-5,8,10H2,1-3H3,(H,21,26)(H,24,25)/t14-/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid?
3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 397.86 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 87779497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).