benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate

C23H22N2O3 — CID 54585456

IUPACbenzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate
SMILESO=C(C[C@@H]1CCCN1C(=O)c1cc2ccccc2cn1)OCc1ccccc1
InChIInChI=1S/C23H22N2O3/c26-22(28-16-17-7-2-1-3-8-17)14-20-11-6-12-25(20)23(27)21-13-18-9-4-5-10-19(18)15-24-21/h1-5,7-10,13,15,20H,6,11-12,14,16H2/t20-/m0/s1
InChIKeyWGKLEMVNQMELOV-FQEVSTJZSA-N
MW374.44 g/mol
LogP3.97
Rot. Bonds5

About benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate

benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate (PubChem CID 54585456) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate
PubChem CID54585456
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Namebenzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate
SMILESO=C(C[C@@H]1CCCN1C(=O)c1cc2ccccc2cn1)OCc1ccccc1
InChIInChI=1S/C23H22N2O3/c26-22(28-16-17-7-2-1-3-8-17)14-20-11-6-12-25(20)23(27)21-13-18-9-4-5-10-19(18)15-24-21/h1-5,7-10,13,15,20H,6,11-12,14,16H2/t20-/m0/s1
InChIKeyWGKLEMVNQMELOV-FQEVSTJZSA-N
XLogP3.97
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate (CID 54585456) is benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate is O=C(C[C@@H]1CCCN1C(=O)c1cc2ccccc2cn1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate?
The InChIKey is WGKLEMVNQMELOV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-22(28-16-17-7-2-1-3-8-17)14-20-11-6-12-25(20)23(27)21-13-18-9-4-5-10-19(18)15-24-21/h1-5,7-10,13,15,20H,6,11-12,14,16H2/t20-/m0/s1.
What are the key properties of benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate?
benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate has a molecular weight of 374.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 54585456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).