2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate

C14H27NO3 — CID 58715292

IUPAC2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate
SMILESCC[C@H](C)C(NC(=O)OCC(C)C)C(=O)C(C)C
InChIInChI=1S/C14H27NO3/c1-7-11(6)12(13(16)10(4)5)15-14(17)18-8-9(2)3/h9-12H,7-8H2,1-6H3,(H,15,17)/t11-,12?/m0/s1
InChIKeySABJKUWUNMZKHM-PXYINDEMSA-N
MW257.37 g/mol
LogP3.01
Rot. Bonds7

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

2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate (PubChem CID 58715292) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate
PubChem CID58715292
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate
SMILESCC[C@H](C)C(NC(=O)OCC(C)C)C(=O)C(C)C
InChIInChI=1S/C14H27NO3/c1-7-11(6)12(13(16)10(4)5)15-14(17)18-8-9(2)3/h9-12H,7-8H2,1-6H3,(H,15,17)/t11-,12?/m0/s1
InChIKeySABJKUWUNMZKHM-PXYINDEMSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate
CID 91732912
[tert-butyl(dimethyl)silyl] (2S,3S)-3-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 91753755
2-methylpropyl N-propan-2-ylcarbamate
CID 20815988
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
2-methylpropyl N-(1-cyanopropyl)carbamate
CID 61124599
tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
CID 115539558
2-(2-methylpropoxycarbonylamino)butyl N-ethylcarbamate
CID 3115351
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
2-methylpropyl N-hydroxycarbamate
CID 22467
2-methylpropyl N-ethoxycarbamate
CID 115575426
methyl 2-(2-hydroxyethoxycarbonylamino)-3-methylpentanoate
CID 79345601
2-methylbutyl N-propan-2-ylcarbamate
CID 89228624

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate (CID 58715292) is 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate is CC[C@H](C)C(NC(=O)OCC(C)C)C(=O)C(C)C.
What is the InChIKey of 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate?
The InChIKey is SABJKUWUNMZKHM-PXYINDEMSA-N. The full InChI is InChI=1S/C14H27NO3/c1-7-11(6)12(13(16)10(4)5)15-14(17)18-8-9(2)3/h9-12H,7-8H2,1-6H3,(H,15,17)/t11-,12?/m0/s1.
What are the key properties of 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate?
2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate has a molecular weight of 257.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate is sourced from PubChem (CID 58715292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).