tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate

C12H23NO3 — CID 58418547

IUPACtert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCCC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h8,10H,7H2,1-6H3,(H,13,15)/t10-/m1/s1
InChIKeyRKPIWBUCNARYMB-SNVBAGLBSA-N
MW229.32 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate

tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate (PubChem CID 58418547) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
PubChem CID58418547
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCCC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h8,10H,7H2,1-6H3,(H,13,15)/t10-/m1/s1
InChIKeyRKPIWBUCNARYMB-SNVBAGLBSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 88887792
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate
CID 72673259
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate
CID 88862972
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate (CID 58418547) is tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate is CCC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate?
The InChIKey is RKPIWBUCNARYMB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h8,10H,7H2,1-6H3,(H,13,15)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate?
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 58418547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).