[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid

C13H15ClN4O2 — CID 21105343

IUPAC[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESN#Cc1c(N2CCC(CNC(=O)O)C2)ccc(N)c1Cl
InChIInChI=1S/C13H15ClN4O2/c14-12-9(5-15)11(2-1-10(12)16)18-4-3-8(7-18)6-17-13(19)20/h1-2,8,17H,3-4,6-7,16H2,(H,19,20)
InChIKeyJJYAIPWCQPNRCO-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.89
Rot. Bonds3

About [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid

[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 21105343) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID21105343
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESN#Cc1c(N2CCC(CNC(=O)O)C2)ccc(N)c1Cl
InChIInChI=1S/C13H15ClN4O2/c14-12-9(5-15)11(2-1-10(12)16)18-4-3-8(7-18)6-17-13(19)20/h1-2,8,17H,3-4,6-7,16H2,(H,19,20)
InChIKeyJJYAIPWCQPNRCO-UHFFFAOYSA-N
XLogP1.89
TPSA102.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 21105355
2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid
CID 66666792
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 87372576
[(3R)-1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 141313420
2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
CID 62497841
[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid
CID 21105637
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
2-chloro-6-[4-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63249694
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55621619

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid (CID 21105343) is [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid is N#Cc1c(N2CCC(CNC(=O)O)C2)ccc(N)c1Cl.
What is the InChIKey of [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is JJYAIPWCQPNRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-12-9(5-15)11(2-1-10(12)16)18-4-3-8(7-18)6-17-13(19)20/h1-2,8,17H,3-4,6-7,16H2,(H,19,20).
What are the key properties of [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid?
[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 294.74 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 21105343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).