ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate

C11H21NO3 — CID 59090885

IUPACethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)C(C)C)C(C)C
InChIInChI=1S/C11H21NO3/c1-6-15-11(14)12-9(7(2)3)10(13)8(4)5/h7-9H,6H2,1-5H3,(H,12,14)/t9-/m0/s1
InChIKeyJEZABSQXRSBKQH-VIFPVBQESA-N
MW215.29 g/mol
LogP1.98
Rot. Bonds5

About ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate

ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate (PubChem CID 59090885) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
PubChem CID59090885
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nameethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)C(C)C)C(C)C
InChIInChI=1S/C11H21NO3/c1-6-15-11(14)12-9(7(2)3)10(13)8(4)5/h7-9H,6H2,1-5H3,(H,12,14)/t9-/m0/s1
InChIKeyJEZABSQXRSBKQH-VIFPVBQESA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl N-[1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78869511
ethyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 62314871
2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate
CID 58715292
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate (CID 59090885) is ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate is CCOC(=O)N[C@H](C(=O)C(C)C)C(C)C.
What is the InChIKey of ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate?
The InChIKey is JEZABSQXRSBKQH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO3/c1-6-15-11(14)12-9(7(2)3)10(13)8(4)5/h7-9H,6H2,1-5H3,(H,12,14)/t9-/m0/s1.
What are the key properties of ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate?
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate has a molecular weight of 215.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 59090885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).