benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate

C20H28N2O4 — CID 563091

IUPACbenzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(NC1CCCCCC1)C1CC(O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O4/c23-17-12-18(19(24)21-16-10-6-1-2-7-11-16)22(13-17)20(25)26-14-15-8-4-3-5-9-15/h3-5,8-9,16-18,23H,1-2,6-7,10-14H2,(H,21,24)
InChIKeyVJMZIVMLTLPVFE-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.60
Rot. Bonds4

About benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate

benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 563091) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID563091
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namebenzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(NC1CCCCCC1)C1CC(O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O4/c23-17-12-18(19(24)21-16-10-6-1-2-7-11-16)22(13-17)20(25)26-14-15-8-4-3-5-9-15/h3-5,8-9,16-18,23H,1-2,6-7,10-14H2,(H,21,24)
InChIKeyVJMZIVMLTLPVFE-UHFFFAOYSA-N
XLogP2.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 143123443
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59415505
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
2-methylpropyl (2S,4R)-2-(cyclooctylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 126005957
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate (CID 563091) is benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate is O=C(NC1CCCCCC1)C1CC(O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is VJMZIVMLTLPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-17-12-18(19(24)21-16-10-6-1-2-7-11-16)22(13-17)20(25)26-14-15-8-4-3-5-9-15/h3-5,8-9,16-18,23H,1-2,6-7,10-14H2,(H,21,24).
What are the key properties of benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 563091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).