2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid

C13H18ClN3O2 — CID 66666792

IUPAC2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid
SMILESNc1cc(Cl)ccc1N1CCC(CCNC(=O)O)C1
InChIInChI=1S/C13H18ClN3O2/c14-10-1-2-12(11(15)7-10)17-6-4-9(8-17)3-5-16-13(18)19/h1-2,7,9,16H,3-6,8,15H2,(H,18,19)
InChIKeyZWOOABZLKCSTCT-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.41
Rot. Bonds4

About 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid

2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid (PubChem CID 66666792) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid
PubChem CID66666792
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid
SMILESNc1cc(Cl)ccc1N1CCC(CCNC(=O)O)C1
InChIInChI=1S/C13H18ClN3O2/c14-10-1-2-12(11(15)7-10)17-6-4-9(8-17)3-5-16-13(18)19/h1-2,7,9,16H,3-6,8,15H2,(H,18,19)
InChIKeyZWOOABZLKCSTCT-UHFFFAOYSA-N
XLogP2.41
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.41
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

2-[1-(2-amino-4-chlorophenyl)piperidin-4-yl]acetamide
CID 54989164
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 21105343
2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]ethylcarbamic acid
CID 67396623
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465
[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 21105355
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
CID 43620175
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853
2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 66667300
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid (CID 66666792) is 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid is Nc1cc(Cl)ccc1N1CCC(CCNC(=O)O)C1.
What is the InChIKey of 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid?
The InChIKey is ZWOOABZLKCSTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c14-10-1-2-12(11(15)7-10)17-6-4-9(8-17)3-5-16-13(18)19/h1-2,7,9,16H,3-6,8,15H2,(H,18,19).
What are the key properties of 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid?
2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid has a molecular weight of 283.76 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-4-chlorophenyl)pyrrolidin-3-yl]ethylcarbamic acid is sourced from PubChem (CID 66666792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).