methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate

C15H19NO5 — CID 155487185

IUPACmethyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)CC(=O)CC(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-11(8-13(17)9-14(18)20-2)16-15(19)21-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19)
InChIKeyOBKBZUHAJLGHHO-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds7

About methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate

methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 155487185) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
PubChem CID155487185
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namemethyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)CC(=O)CC(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-11(8-13(17)9-14(18)20-2)16-15(19)21-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19)
InChIKeyOBKBZUHAJLGHHO-UHFFFAOYSA-N
XLogP1.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-carbamoylpent-4-en-2-yl)carbamate
CID 18380110
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-[(2R)-4-(benzylamino)-4-oxobutan-2-yl]carbamate
CID 102063559
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate (CID 155487185) is methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate is COC(=O)CC(=O)CC(C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is OBKBZUHAJLGHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-11(8-13(17)9-14(18)20-2)16-15(19)21-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19).
What are the key properties of methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate?
methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 293.32 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 155487185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).