benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate

C24H28N2O4 — CID 101430908

IUPACbenzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate
SMILESCC(C)[C@H]1C=CC[C@@H]1N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-18(2)21-14-9-15-22(21)26(24(28)30-17-20-12-7-4-8-13-20)25-23(27)29-16-19-10-5-3-6-11-19/h3-14,18,21-22H,15-17H2,1-2H3,(H,25,27)/t21-,22+/m1/s1
InChIKeyBUTXKOKPDPYQLG-YADHBBJMSA-N
MW408.50 g/mol
LogP5.07
Rot. Bonds6

About benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate

benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate (PubChem CID 101430908) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate
PubChem CID101430908
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namebenzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate
SMILESCC(C)[C@H]1C=CC[C@@H]1N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-18(2)21-14-9-15-22(21)26(24(28)30-17-20-12-7-4-8-13-20)25-23(27)29-16-19-10-5-3-6-11-19/h3-14,18,21-22H,15-17H2,1-2H3,(H,25,27)/t21-,22+/m1/s1
InChIKeyBUTXKOKPDPYQLG-YADHBBJMSA-N
XLogP5.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 134850930
ethyl N-[(1S,2S)-2-benzylcyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
CID 101430909
benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 15645376
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 167725622
(1R,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 165466319
methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
CID 138979495
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 101057216
benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 163235213
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(N-phenylanilino)carbamate
CID 71360694

Frequently Asked Questions

What is the IUPAC name of benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate?
The IUPAC name of benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate (CID 101430908) is benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate?
The canonical SMILES for benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate is CC(C)[C@H]1C=CC[C@@H]1N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate?
The InChIKey is BUTXKOKPDPYQLG-YADHBBJMSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-18(2)21-14-9-15-22(21)26(24(28)30-17-20-12-7-4-8-13-20)25-23(27)29-16-19-10-5-3-6-11-19/h3-14,18,21-22H,15-17H2,1-2H3,(H,25,27)/t21-,22+/m1/s1.
What are the key properties of benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate?
benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate has a molecular weight of 408.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate is sourced from PubChem (CID 101430908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).