methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate

C18H27NO3 — CID 139261995

IUPACmethyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate
SMILESCOC(=O)C(CNOCc1ccccc1)CC1CCCCC1
InChIInChI=1S/C18H27NO3/c1-21-18(20)17(12-15-8-4-2-5-9-15)13-19-22-14-16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19H,2,4-5,8-9,12-14H2,1H3
InChIKeyZJZOEWTTWWJJJQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.47
Rot. Bonds8

About methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate

methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate (PubChem CID 139261995) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate
PubChem CID139261995
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate
SMILESCOC(=O)C(CNOCc1ccccc1)CC1CCCCC1
InChIInChI=1S/C18H27NO3/c1-21-18(20)17(12-15-8-4-2-5-9-15)13-19-22-14-16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19H,2,4-5,8-9,12-14H2,1H3
InChIKeyZJZOEWTTWWJJJQ-UHFFFAOYSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate?
The IUPAC name of methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate (CID 139261995) is methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate.
What is the SMILES notation for methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate?
The canonical SMILES for methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate is COC(=O)C(CNOCc1ccccc1)CC1CCCCC1.
What is the InChIKey of methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate?
The InChIKey is ZJZOEWTTWWJJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-21-18(20)17(12-15-8-4-2-5-9-15)13-19-22-14-16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19H,2,4-5,8-9,12-14H2,1H3.
What are the key properties of methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate?
methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate has a molecular weight of 305.42 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylmethyl)-3-(phenylmethoxyamino)propanoate is sourced from PubChem (CID 139261995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).