methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate

C10H19NO2 — CID 101199381

IUPACmethyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate
SMILESCCC[C@@]1(C(C)C)N[C@@H]1C(=O)OC
InChIInChI=1S/C10H19NO2/c1-5-6-10(7(2)3)8(11-10)9(12)13-4/h7-8,11H,5-6H2,1-4H3/t8-,10+/m1/s1
InChIKeyIPYNKDZEXLOQOK-SCZZXKLOSA-N
MW185.27 g/mol
LogP1.33
Rot. Bonds4

About methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate

methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate (PubChem CID 101199381) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate
PubChem CID101199381
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate
SMILESCCC[C@@]1(C(C)C)N[C@@H]1C(=O)OC
InChIInChI=1S/C10H19NO2/c1-5-6-10(7(2)3)8(11-10)9(12)13-4/h7-8,11H,5-6H2,1-4H3/t8-,10+/m1/s1
InChIKeyIPYNKDZEXLOQOK-SCZZXKLOSA-N
XLogP1.33
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dipropylimidazolidine-4-carboxylate
CID 68704933
methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate
CID 79298434
methyl 2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 20614726
methyl (2R,3S)-3-propylaziridine-2-carboxylate
CID 15249125
propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 91988804
methyl (4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-thiazolidine-5-carboxylate
CID 10775898
methyl 3,3-dimethylpyrrolidine-2-carboxylate
CID 75088961
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
methyl 5-ethoxy-3-propan-2-yl-3,4-dihydro-2H-pyrrole-4-carboxylate
CID 45094329
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate
CID 156837535
methyl 2-propyl-1,3-thiazolidine-2-carboxylate
CID 54553440

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate (CID 101199381) is methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate is CCC[C@@]1(C(C)C)N[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate?
The InChIKey is IPYNKDZEXLOQOK-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-6-10(7(2)3)8(11-10)9(12)13-4/h7-8,11H,5-6H2,1-4H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate?
methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate has a molecular weight of 185.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-propan-2-yl-3-propylaziridine-2-carboxylate is sourced from PubChem (CID 101199381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).