benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate

C22H25NO2 — CID 10980580

IUPACbenzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate
SMILESC[C@@H](N[C@H]1C=CCC[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-17(19-12-6-3-7-13-19)23-21-15-9-8-14-20(21)22(24)25-16-18-10-4-2-5-11-18/h2-7,9-13,15,17,20-21,23H,8,14,16H2,1H3/t17-,20+,21+/m1/s1
InChIKeyDXUJDZYKNHIAAH-QMMLZNLJSA-N
MW335.45 g/mol
LogP4.42
Rot. Bonds6

About benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate

benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate (PubChem CID 10980580) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate
PubChem CID10980580
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namebenzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate
SMILESC[C@@H](N[C@H]1C=CCC[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-17(19-12-6-3-7-13-19)23-21-15-9-8-14-20(21)22(24)25-16-18-10-4-2-5-11-18/h2-7,9-13,15,17,20-21,23H,8,14,16H2,1H3/t17-,20+,21+/m1/s1
InChIKeyDXUJDZYKNHIAAH-QMMLZNLJSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 134979941
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
(1S)-N-[(1R)-1-phenylethyl]cyclopent-2-en-1-amine
CID 122395369
1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
CID 58431277
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
CID 159534838
3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 132594137

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate (CID 10980580) is benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate is C[C@@H](N[C@H]1C=CCC[C@@H]1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate?
The InChIKey is DXUJDZYKNHIAAH-QMMLZNLJSA-N. The full InChI is InChI=1S/C22H25NO2/c1-17(19-12-6-3-7-13-19)23-21-15-9-8-14-20(21)22(24)25-16-18-10-4-2-5-11-18/h2-7,9-13,15,17,20-21,23H,8,14,16H2,1H3/t17-,20+,21+/m1/s1.
What are the key properties of benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate?
benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10980580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).