tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate

C12H23NO3 — CID 168910124

IUPACtert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
SMILESCC(=O)[C@@H](C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-9(10(2)14)7-6-8-13-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m0/s1
InChIKeyMTEWWHAPMZUSOU-VIFPVBQESA-N
MW229.32 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate

tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate (PubChem CID 168910124) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
PubChem CID168910124
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
SMILESCC(=O)[C@@H](C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-9(10(2)14)7-6-8-13-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m0/s1
InChIKeyMTEWWHAPMZUSOU-VIFPVBQESA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate
CID 140629551
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(4R)-4-hydroxy-6-methylhept-5-enyl]carbamate
CID 46201510
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate (CID 168910124) is tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate is CC(=O)[C@@H](C)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate?
The InChIKey is MTEWWHAPMZUSOU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(10(2)14)7-6-8-13-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate?
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate is sourced from PubChem (CID 168910124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).