[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid

C13H18ClN3O2 — CID 21105355

IUPAC[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESCc1cc(N)c(Cl)cc1N1CCC(CNC(=O)O)C1
InChIInChI=1S/C13H18ClN3O2/c1-8-4-11(15)10(14)5-12(8)17-3-2-9(7-17)6-16-13(18)19/h4-5,9,16H,2-3,6-7,15H2,1H3,(H,18,19)
InChIKeyFKWIBALDXCPRNR-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.32
Rot. Bonds3

About [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid

[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 21105355) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID21105355
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESCc1cc(N)c(Cl)cc1N1CCC(CNC(=O)O)C1
InChIInChI=1S/C13H18ClN3O2/c1-8-4-11(15)10(14)5-12(8)17-3-2-9(7-17)6-16-13(18)19/h4-5,9,16H,2-3,6-7,15H2,1H3,(H,18,19)
InChIKeyFKWIBALDXCPRNR-UHFFFAOYSA-N
XLogP2.32
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 21105343
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
[(3R)-1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 141313420
2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid
CID 66666792
N-[[1-(2,5-dichloro-4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 104727346
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline
CID 115554840
[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid
CID 21105637
4-(azocan-1-yl)-2-chloro-5-methylaniline
CID 113334138
[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 87372576
(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120635256
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119873025

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid (CID 21105355) is [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid is Cc1cc(N)c(Cl)cc1N1CCC(CNC(=O)O)C1.
What is the InChIKey of [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is FKWIBALDXCPRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-8-4-11(15)10(14)5-12(8)17-3-2-9(7-17)6-16-13(18)19/h4-5,9,16H,2-3,6-7,15H2,1H3,(H,18,19).
What are the key properties of [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid?
[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 283.76 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 21105355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).