methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate

C15H17NO4 — CID 138979495

IUPACmethyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-8-5-9-13(12)16-15(18)20-10-11-6-3-2-4-7-11/h2-8,12-13H,9-10H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyAJXINBDRBYMJPP-STQMWFEESA-N
MW275.30 g/mol
LogP2.03
Rot. Bonds4

About methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate

methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate (PubChem CID 138979495) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
PubChem CID138979495
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-8-5-9-13(12)16-15(18)20-10-11-6-3-2-4-7-11/h2-8,12-13H,9-10H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyAJXINBDRBYMJPP-STQMWFEESA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
CID 14320491
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate (CID 138979495) is methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate is COC(=O)[C@H]1C=CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate?
The InChIKey is AJXINBDRBYMJPP-STQMWFEESA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-14(17)12-8-5-9-13(12)16-15(18)20-10-11-6-3-2-4-7-11/h2-8,12-13H,9-10H2,1H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate?
methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 138979495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).