benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C21H27N3O4 — CID 11811114

IUPACbenzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C=NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O4/c25-15-23-18-10-8-16(9-11-18)13-22-20(26)19-7-4-12-24(19)21(27)28-14-17-5-2-1-3-6-17/h1-3,5-6,16,18-19H,4,7-14H2,(H,22,26)/t16?,18?,19-/m0/s1
InChIKeyYMXNPQSXNZBXFX-KVZIAJEVSA-N
MW385.46 g/mol
LogP2.80
Rot. Bonds6

About benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11811114) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID11811114
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namebenzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C=NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O4/c25-15-23-18-10-8-16(9-11-18)13-22-20(26)19-7-4-12-24(19)21(27)28-14-17-5-2-1-3-6-17/h1-3,5-6,16,18-19H,4,7-14H2,(H,22,26)/t16?,18?,19-/m0/s1
InChIKeyYMXNPQSXNZBXFX-KVZIAJEVSA-N
XLogP2.80
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

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CID 11732411
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CID 759070
benzyl (2R)-2-(benzenesulfonylcarbamoyl)pyrrolidine-1-carboxylate
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benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 11811114) is benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate is O=C=NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YMXNPQSXNZBXFX-KVZIAJEVSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-15-23-18-10-8-16(9-11-18)13-22-20(26)19-7-4-12-24(19)21(27)28-14-17-5-2-1-3-6-17/h1-3,5-6,16,18-19H,4,7-14H2,(H,22,26)/t16?,18?,19-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11811114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).