1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid

C14H17ClN2O2 — CID 82856204

IUPAC1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(Cl)cc2)CCN2CCCC21
InChIInChI=1S/C14H17ClN2O2/c15-10-3-5-11(6-4-10)16-14(13(18)19)7-9-17-8-1-2-12(14)17/h3-6,12,16H,1-2,7-9H2,(H,18,19)
InChIKeyGBQYTHHGPGDANI-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.44
Rot. Bonds3

About 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid

1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid (PubChem CID 82856204) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
PubChem CID82856204
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(Cl)cc2)CCN2CCCC21
InChIInChI=1S/C14H17ClN2O2/c15-10-3-5-11(6-4-10)16-14(13(18)19)7-9-17-8-1-2-12(14)17/h3-6,12,16H,1-2,7-9H2,(H,18,19)
InChIKeyGBQYTHHGPGDANI-UHFFFAOYSA-N
XLogP2.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853168
1-(4-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853591
1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853504
1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
CID 82852995
1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
CID 60994323
1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 64755570
1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81321397
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
1-(methylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853335
ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82844696
1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
CID 82852829
1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid
CID 65085660

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid?
The IUPAC name of 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid (CID 82856204) is 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid?
The canonical SMILES for 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid is O=C(O)C1(Nc2ccc(Cl)cc2)CCN2CCCC21.
What is the InChIKey of 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid?
The InChIKey is GBQYTHHGPGDANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-10-3-5-11(6-4-10)16-14(13(18)19)7-9-17-8-1-2-12(14)17/h3-6,12,16H,1-2,7-9H2,(H,18,19).
What are the key properties of 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid?
1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid has a molecular weight of 280.75 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid is sourced from PubChem (CID 82856204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).