[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate

C17H21NO4 — CID 14320491

IUPAC[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC=CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-13(19)21-12-15-9-5-6-10-16(15)18-17(20)22-11-14-7-3-2-4-8-14/h2-8,15-16H,9-12H2,1H3,(H,18,20)/t15-,16-/m1/s1
InChIKeyURIBQGDLXNTKFZ-HZPDHXFCSA-N
MW303.36 g/mol
LogP2.81
Rot. Bonds5

About [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate

[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate (PubChem CID 14320491) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
PubChem CID14320491
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC=CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-13(19)21-12-15-9-5-6-10-16(15)18-17(20)22-11-14-7-3-2-4-8-14/h2-8,15-16H,9-12H2,1H3,(H,18,20)/t15-,16-/m1/s1
InChIKeyURIBQGDLXNTKFZ-HZPDHXFCSA-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

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-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
CID 138979495
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate
CID 59691749
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate (CID 14320491) is [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@H]1CC=CC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate?
The InChIKey is URIBQGDLXNTKFZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H21NO4/c1-13(19)21-12-15-9-5-6-10-16(15)18-17(20)22-11-14-7-3-2-4-8-14/h2-8,15-16H,9-12H2,1H3,(H,18,20)/t15-,16-/m1/s1.
What are the key properties of [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate?
[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate 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 [(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 14320491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).