benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate

C15H20ClNO4 — CID 69427612

IUPACbenzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)OCCl)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20ClNO4/c1-3-11(2)13(17-15(19)21-10-16)14(18)20-9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyFXLDYGBKFPFNMS-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.07
Rot. Bonds7

About benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate

benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate (PubChem CID 69427612) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
PubChem CID69427612
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namebenzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)OCCl)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20ClNO4/c1-3-11(2)13(17-15(19)21-10-16)14(18)20-9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyFXLDYGBKFPFNMS-UHFFFAOYSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 23387349
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 3355759
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898611
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate?
The IUPAC name of benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate (CID 69427612) is benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate.
What is the SMILES notation for benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate?
The canonical SMILES for benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate is CCC(C)C(NC(=O)OCCl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate?
The InChIKey is FXLDYGBKFPFNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-3-11(2)13(17-15(19)21-10-16)14(18)20-9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,17,19).
What are the key properties of benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate?
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate has a molecular weight of 313.78 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate is sourced from PubChem (CID 69427612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).