methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate

C16H21NO3 — CID 57159530

IUPACmethyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate
SMILESCONC1=C(Cc2ccccc2)CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C16H21NO3/c1-19-16(18)14-9-8-13(15(11-14)17-20-2)10-12-6-4-3-5-7-12/h3-7,14,17H,8-11H2,1-2H3/t14-/m1/s1
InChIKeyGMRPLAPQTJLFFV-CQSZACIVSA-N
MW275.35 g/mol
LogP2.61
Rot. Bonds5

About methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate

methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate (PubChem CID 57159530) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate
PubChem CID57159530
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate
SMILESCONC1=C(Cc2ccccc2)CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C16H21NO3/c1-19-16(18)14-9-8-13(15(11-14)17-20-2)10-12-6-4-3-5-7-12/h3-7,14,17H,8-11H2,1-2H3/t14-/m1/s1
InChIKeyGMRPLAPQTJLFFV-CQSZACIVSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate (CID 57159530) is methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate is CONC1=C(Cc2ccccc2)CC[C@@H](C(=O)OC)C1.
What is the InChIKey of methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is GMRPLAPQTJLFFV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-16(18)14-9-8-13(15(11-14)17-20-2)10-12-6-4-3-5-7-12/h3-7,14,17H,8-11H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate?
methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 57159530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).