ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate

C17H21NO4 — CID 164669959

IUPACethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC=C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)14-10-6-7-11-15(14)18-17(20)22-12-13-8-4-3-5-9-13/h3-5,7-9,11,14-15H,2,6,10,12H2,1H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyRRWUXGWNJZJVPS-GJZGRUSLSA-N
MW303.36 g/mol
LogP2.81
Rot. Bonds5

About ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate

ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 164669959) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
PubChem CID164669959
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC=C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)14-10-6-7-11-15(14)18-17(20)22-12-13-8-4-3-5-9-13/h3-5,7-9,11,14-15H,2,6,10,12H2,1H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyRRWUXGWNJZJVPS-GJZGRUSLSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.81
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

benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclohex-3-ene-1-carboxylate
CID 10980580
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420537
methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 134979941
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 20614151
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
benzyl N-[(1S)-cyclohex-2-en-1-yl]carbamate
CID 129365778

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate (CID 164669959) is ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1CCC=C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is RRWUXGWNJZJVPS-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-16(19)14-10-6-7-11-15(14)18-17(20)22-12-13-8-4-3-5-9-13/h3-5,7-9,11,14-15H,2,6,10,12H2,1H3,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 164669959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).