methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate

C12H21NO4 — CID 11817381

IUPACmethyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
SMILESCCCCCCCNC(=O)[C@@H]1O[C@@H]1C(=O)OC
InChIInChI=1S/C12H21NO4/c1-3-4-5-6-7-8-13-11(14)9-10(17-9)12(15)16-2/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyUTIYAQNPESKAIQ-ZJUUUORDSA-N
MW243.30 g/mol
LogP1.01
Rot. Bonds8

About methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate

methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate (PubChem CID 11817381) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
PubChem CID11817381
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
SMILESCCCCCCCNC(=O)[C@@H]1O[C@@H]1C(=O)OC
InChIInChI=1S/C12H21NO4/c1-3-4-5-6-7-8-13-11(14)9-10(17-9)12(15)16-2/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyUTIYAQNPESKAIQ-ZJUUUORDSA-N
XLogP1.01
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate
CID 11195633
ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
CID 54155687
methyl N-nonylcarbamate
CID 5102101
(1S,2R,3S,4S)-3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98291514
(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100705260
(1R,2S,3S,4R)-3-(decylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719047
(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 44538844
ethyl 2-(hexylcarbamoyl)cyclopropane-1-carboxylate
CID 102105177
N,N'-diheptyloxamide
CID 3417538
4-amino-N-hexyloxolane-3-carboxamide
CID 66238816
(1R,2R,3S,4S)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709142

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate (CID 11817381) is methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate is CCCCCCCNC(=O)[C@@H]1O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate?
The InChIKey is UTIYAQNPESKAIQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-4-5-6-7-8-13-11(14)9-10(17-9)12(15)16-2/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate?
methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate is sourced from PubChem (CID 11817381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).