[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate

C14H18ClNO2 — CID 755745

IUPAC[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
SMILESC[C@@H](CN1CCCC1)OC(=O)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO2/c1-11(10-16-8-4-5-9-16)18-14(17)12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1
InChIKeyBJRDJWSBYLPXMR-NSHDSACASA-N
MW267.76 g/mol
LogP2.98
Rot. Bonds4

About [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate

[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate (PubChem CID 755745) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
PubChem CID755745
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
SMILESC[C@@H](CN1CCCC1)OC(=O)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO2/c1-11(10-16-8-4-5-9-16)18-14(17)12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1
InChIKeyBJRDJWSBYLPXMR-NSHDSACASA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-morpholin-4-ylpropan-2-yl 2-chlorobenzoate;hydrochloride
CID 2913162
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
[(2R)-1-piperidin-1-ylpropan-2-yl] 2-iodobenzoate
CID 1327012
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
CID 2912544
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
CID 4139253
1-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
[(2R)-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]propan-2-yl] 2,3-dichlorobenzoate
CID 95338828
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
CID 4139251
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
[(2S)-1-morpholin-4-ylpropan-2-yl] 2-fluorobenzoate
CID 844339

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate?
The IUPAC name of [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate (CID 755745) is [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate?
The canonical SMILES for [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate is C[C@@H](CN1CCCC1)OC(=O)c1ccccc1Cl.
What is the InChIKey of [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate?
The InChIKey is BJRDJWSBYLPXMR-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-11(10-16-8-4-5-9-16)18-14(17)12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate?
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate has a molecular weight of 267.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 755745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).