5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid

C18H18N4O4 — CID 168546738

IUPAC5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C18H18N4O4/c1-26-18(25)16-15(20)11(9-19)10-22(16)12-4-5-14(13(8-12)17(23)24)21-6-2-3-7-21/h4-5,8,10H,2-3,6-7,20H2,1H3,(H,23,24)
InChIKeyPSWBCCNSTMXLFU-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.02
Rot. Bonds4

About 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid

5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 168546738) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
PubChem CID168546738
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C18H18N4O4/c1-26-18(25)16-15(20)11(9-19)10-22(16)12-4-5-14(13(8-12)17(23)24)21-6-2-3-7-21/h4-5,8,10H,2-3,6-7,20H2,1H3,(H,23,24)
InChIKeyPSWBCCNSTMXLFU-UHFFFAOYSA-N
XLogP2.02
TPSA121.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547408
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
CID 168545984
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-4-cyano-1-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)pyrrole-2-carboxylate
CID 168546115
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
CID 168547971
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid (CID 168546738) is 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid is COC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is PSWBCCNSTMXLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-26-18(25)16-15(20)11(9-19)10-22(16)12-4-5-14(13(8-12)17(23)24)21-6-2-3-7-21/h4-5,8,10H,2-3,6-7,20H2,1H3,(H,23,24).
What are the key properties of 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid?
5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 354.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 168546738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).