benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate

C21H23NO2 — CID 12968505

IUPACbenzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate
SMILESC[C@@H](N[C@H]1CC=C[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-16(18-11-6-3-7-12-18)22-20-14-8-13-19(20)21(23)24-15-17-9-4-2-5-10-17/h2-13,16,19-20,22H,14-15H2,1H3/t16-,19+,20+/m1/s1
InChIKeyKSUXMDSQVULXDN-UXPWSPDFSA-N
MW321.42 g/mol
LogP4.03
Rot. Bonds6

About benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate

benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate (PubChem CID 12968505) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate
PubChem CID12968505
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namebenzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate
SMILESC[C@@H](N[C@H]1CC=C[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-16(18-11-6-3-7-12-18)22-20-14-8-13-19(20)21(23)24-15-17-9-4-2-5-10-17/h2-13,16,19-20,22H,14-15H2,1H3/t16-,19+,20+/m1/s1
InChIKeyKSUXMDSQVULXDN-UXPWSPDFSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Benzyl 1-phenylethylcarbamate
CID 9837961
benzyl 1-((4S)-4-(cyclobutanecarboxamido)-4-phenylbutan-2-yl)piperidin-4-yl(ethyl)carbamate
CID 44590752
(+/-)-threo-Benzylphenidate
CID 52948225
benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182310
benzyl 2-(((S)-1-oxo-3-phenylpropan-2-yl)carbamoyl)-4-methylpentanoate
CID 44409659
3-{[(Benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
CID 304273
(S)-Benzyl (1-(benzylamino)-3-methyl-1-oxobutan-2-yl)carbamate
CID 2363706
Benzyl 2-{[(1-phenylethyl)amino]carbonyl}pyrrolidine-1-carboxylate
CID 3343780
benzyl N-[1-[[2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 4320436
Ethyl 2-methyl-3,5-diphenyl-2,3-dihydro-4-isoxazolecarboxylate
CID 4999266
ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
CID 45139563

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate?
The IUPAC name of benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate (CID 12968505) is benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate is C[C@@H](N[C@H]1CC=C[C@@H]1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate?
The InChIKey is KSUXMDSQVULXDN-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16(18-11-6-3-7-12-18)22-20-14-8-13-19(20)21(23)24-15-17-9-4-2-5-10-17/h2-13,16,19-20,22H,14-15H2,1H3/t16-,19+,20+/m1/s1.
What are the key properties of benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate?
benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 12968505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).