(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide

C16H31NO2 — CID 11288680

IUPAC(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
SMILESCCCCCCC[C@@H]1O[C@@H]1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C16H31NO2/c1-6-7-8-9-10-11-14-15(19-14)16(18)17(12(2)3)13(4)5/h12-15H,6-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyVXSUNFKBBOHAHC-GJZGRUSLSA-N
MW269.43 g/mol
LogP3.76
Rot. Bonds9

About (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide

(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide (PubChem CID 11288680) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
PubChem CID11288680
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
SMILESCCCCCCC[C@@H]1O[C@@H]1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C16H31NO2/c1-6-7-8-9-10-11-14-15(19-14)16(18)17(12(2)3)13(4)5/h12-15H,6-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyVXSUNFKBBOHAHC-GJZGRUSLSA-N
XLogP3.76
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
CID 174745069
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide?
The IUPAC name of (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide (CID 11288680) is (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide is CCCCCCC[C@@H]1O[C@@H]1C(=O)N(C(C)C)C(C)C.
What is the InChIKey of (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide?
The InChIKey is VXSUNFKBBOHAHC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H31NO2/c1-6-7-8-9-10-11-14-15(19-14)16(18)17(12(2)3)13(4)5/h12-15H,6-11H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide?
(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide has a molecular weight of 269.43 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide is sourced from PubChem (CID 11288680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).