[2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate

C14H25NO4 — CID 174753969

IUPAC[2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate
SMILESCC(C)CC(CC(C)(C)OC(N)=O)C(=O)C1O[C@@H]1C
InChIInChI=1S/C14H25NO4/c1-8(2)6-10(11(16)12-9(3)18-12)7-14(4,5)19-13(15)17/h8-10,12H,6-7H2,1-5H3,(H2,15,17)/t9-,10?,12?/m1/s1
InChIKeyGFQDFMSNQAGZKY-GRZMOONWSA-N
MW271.36 g/mol
LogP2.27
Rot. Bonds7

About [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate

[2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate (PubChem CID 174753969) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate
PubChem CID174753969
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name[2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate
SMILESCC(C)CC(CC(C)(C)OC(N)=O)C(=O)C1O[C@@H]1C
InChIInChI=1S/C14H25NO4/c1-8(2)6-10(11(16)12-9(3)18-12)7-14(4,5)19-13(15)17/h8-10,12H,6-7H2,1-5H3,(H2,15,17)/t9-,10?,12?/m1/s1
InChIKeyGFQDFMSNQAGZKY-GRZMOONWSA-N
XLogP2.27
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
[(4S)-4-acetyl-2,5-dimethylhexan-2-yl] carbamate
CID 155600204
[(5S)-5-amino-2-methylhexan-2-yl] carbamate
CID 174841923
(1-amino-2-methylpropan-2-yl) (2S)-2-amino-4-methylpentanoate
CID 139681751
(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate
CID 174513579
2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667
[(5S)-5-hydroxy-2-methylhexan-2-yl] carbamate
CID 121226929
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
bis(2,4-dimethylpentan-2-yl) carbonate
CID 87132187
2,3-dimethylbutan-2-yl carbamate
CID 20975410
(2-carbamoyloxy-3-methylbutan-2-yl) carbamate
CID 54113594
(5-amino-5-cyclopropyl-2-methylpentan-2-yl) carbamate
CID 174597226

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate?
The IUPAC name of [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate (CID 174753969) is [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate.
What is the SMILES notation for [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate?
The canonical SMILES for [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate is CC(C)CC(CC(C)(C)OC(N)=O)C(=O)C1O[C@@H]1C.
What is the InChIKey of [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate?
The InChIKey is GFQDFMSNQAGZKY-GRZMOONWSA-N. The full InChI is InChI=1S/C14H25NO4/c1-8(2)6-10(11(16)12-9(3)18-12)7-14(4,5)19-13(15)17/h8-10,12H,6-7H2,1-5H3,(H2,15,17)/t9-,10?,12?/m1/s1.
What are the key properties of [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate?
[2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate has a molecular weight of 271.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(3R)-3-methyloxirane-2-carbonyl]heptan-2-yl] carbamate is sourced from PubChem (CID 174753969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).