phenylmethoxycarbonylamino 3-oxooctanoate

C16H21NO5 — CID 140525647

IUPACphenylmethoxycarbonylamino 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)ONC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-2-3-5-10-14(18)11-15(19)22-17-16(20)21-12-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3,(H,17,20)
InChIKeyXDIQQUHQMHNFBW-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.91
Rot. Bonds8

About phenylmethoxycarbonylamino 3-oxooctanoate

phenylmethoxycarbonylamino 3-oxooctanoate (PubChem CID 140525647) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is phenylmethoxycarbonylamino 3-oxooctanoate.

Molecular Properties

Compound Namephenylmethoxycarbonylamino 3-oxooctanoate
PubChem CID140525647
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namephenylmethoxycarbonylamino 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)ONC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-2-3-5-10-14(18)11-15(19)22-17-16(20)21-12-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3,(H,17,20)
InChIKeyXDIQQUHQMHNFBW-UHFFFAOYSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
CID 140853677
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
N-phenylmethoxyhexanamide
CID 60717350
benzyl 2-oxodecanoate
CID 18370296
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
CID 161194537
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl acetate;dodecane
CID 138609592
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonylamino 3-oxooctanoate?
The IUPAC name of phenylmethoxycarbonylamino 3-oxooctanoate (CID 140525647) is phenylmethoxycarbonylamino 3-oxooctanoate.
What is the SMILES notation for phenylmethoxycarbonylamino 3-oxooctanoate?
The canonical SMILES for phenylmethoxycarbonylamino 3-oxooctanoate is CCCCCC(=O)CC(=O)ONC(=O)OCc1ccccc1.
What is the InChIKey of phenylmethoxycarbonylamino 3-oxooctanoate?
The InChIKey is XDIQQUHQMHNFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-3-5-10-14(18)11-15(19)22-17-16(20)21-12-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3,(H,17,20).
What are the key properties of phenylmethoxycarbonylamino 3-oxooctanoate?
phenylmethoxycarbonylamino 3-oxooctanoate has a molecular weight of 307.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonylamino 3-oxooctanoate is sourced from PubChem (CID 140525647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).