(2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide

C19H37NO3 — CID 101005763

IUPAC(2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide
SMILESCCCCCCCCCCCCCC(O)[C@@H]1O[C@@H]1C(=O)N(C)C
InChIInChI=1S/C19H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17-18(23-17)19(22)20(2)3/h16-18,21H,4-15H2,1-3H3/t16?,17-,18-/m0/s1
InChIKeyPGHGYMDTVFATPV-FQECFTEESA-N
MW327.51 g/mol
LogP3.90
Rot. Bonds14

About (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide

(2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide (PubChem CID 101005763) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide
PubChem CID101005763
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Name(2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide
SMILESCCCCCCCCCCCCCC(O)[C@@H]1O[C@@H]1C(=O)N(C)C
InChIInChI=1S/C19H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17-18(23-17)19(22)20(2)3/h16-18,21H,4-15H2,1-3H3/t16?,17-,18-/m0/s1
InChIKeyPGHGYMDTVFATPV-FQECFTEESA-N
XLogP3.90
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
CID 101093236
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
CID 11288680
(4S,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
CID 70447721
(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
CID 70448773
1-[(2S,3S)-3-methyloxiran-2-yl]pentan-1-ol
CID 10419307
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
(1S)-1-[(2S)-oxiran-2-yl]octan-1-ol
CID 10975958

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide?
The IUPAC name of (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide (CID 101005763) is (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide is CCCCCCCCCCCCCC(O)[C@@H]1O[C@@H]1C(=O)N(C)C.
What is the InChIKey of (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide?
The InChIKey is PGHGYMDTVFATPV-FQECFTEESA-N. The full InChI is InChI=1S/C19H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17-18(23-17)19(22)20(2)3/h16-18,21H,4-15H2,1-3H3/t16?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide?
(2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide has a molecular weight of 327.51 g/mol, XLogP of 3.90, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide is sourced from PubChem (CID 101005763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).