benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate

C30H30N2O4 — CID 134850930

IUPACbenzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCc1ccc(/C=C/[C@@H]2C=CC[C@H]2N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H30N2O4/c1-23-15-17-24(18-16-23)19-20-27-13-8-14-28(27)32(30(34)36-22-26-11-6-3-7-12-26)31-29(33)35-21-25-9-4-2-5-10-25/h2-13,15-20,27-28H,14,21-22H2,1H3,(H,31,33)/b20-19+/t27-,28+/m0/s1
InChIKeyGQARKVQKNOTJCQ-BWCCCUOSSA-N
MW482.58 g/mol
LogP6.43
Rot. Bonds7

About benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 134850930) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID134850930
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Namebenzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCc1ccc(/C=C/[C@@H]2C=CC[C@H]2N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H30N2O4/c1-23-15-17-24(18-16-23)19-20-27-13-8-14-28(27)32(30(34)36-22-26-11-6-3-7-12-26)31-29(33)35-21-25-9-4-2-5-10-25/h2-13,15-20,27-28H,14,21-22H2,1H3,(H,31,33)/b20-19+/t27-,28+/m0/s1
InChIKeyGQARKVQKNOTJCQ-BWCCCUOSSA-N
XLogP6.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.43
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-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate
CID 101430908
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
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
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-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate
CID 102528633
benzyl N-methyl-N-[(5-methylcyclopent-2-en-1-yl)methyl]carbamate
CID 143016203
benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate
CID 58812735

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 134850930) is benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate is Cc1ccc(/C=C/[C@@H]2C=CC[C@H]2N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is GQARKVQKNOTJCQ-BWCCCUOSSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-23-15-17-24(18-16-23)19-20-27-13-8-14-28(27)32(30(34)36-22-26-11-6-3-7-12-26)31-29(33)35-21-25-9-4-2-5-10-25/h2-13,15-20,27-28H,14,21-22H2,1H3,(H,31,33)/b20-19+/t27-,28+/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 482.58 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 134850930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).