methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate

C15H21NO4 — CID 139381333

IUPACmethyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
SMILESCOC(=O)CCCCN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-16(11-7-6-10-14(17)19-2)15(18)20-12-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3
InChIKeyYCHZKRRYBUIMAX-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.60
Rot. Bonds7

About methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate

methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate (PubChem CID 139381333) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
PubChem CID139381333
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
SMILESCOC(=O)CCCCN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-16(11-7-6-10-14(17)19-2)15(18)20-12-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3
InChIKeyYCHZKRRYBUIMAX-UHFFFAOYSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate
CID 118520617
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
CID 87797194
methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
CID 60947770
methyl 8-phenylmethoxyoctanoate
CID 562206
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate?
The IUPAC name of methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate (CID 139381333) is methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate?
The canonical SMILES for methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate is COC(=O)CCCCN(C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate?
The InChIKey is YCHZKRRYBUIMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16(11-7-6-10-14(17)19-2)15(18)20-12-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3.
What are the key properties of methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate?
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate has a molecular weight of 279.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 139381333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).