(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid

C11H19NO4 — CID 175165703

IUPAC(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid
SMILESCCCC1[C@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-7-8(9(13)14)12(7)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7?,8-,12?/m1/s1
InChIKeyKVWPRYHHNDCFHS-UWZOBUBJSA-N
MW229.28 g/mol
LogP1.86
Rot. Bonds3

About (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid (PubChem CID 175165703) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid
PubChem CID175165703
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid
SMILESCCCC1[C@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-7-8(9(13)14)12(7)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7?,8-,12?/m1/s1
InChIKeyKVWPRYHHNDCFHS-UWZOBUBJSA-N
XLogP1.86
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.86
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

tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate
CID 101148746
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azatricyclo[3.1.0.02,6]hexane-4-carboxylic acid
CID 123978126
tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate
CID 101338761
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
CID 130927966
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 154575280
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
CID 90415509
1-O-ethyl 2-O-methyl 3-propylaziridine-1,2-dicarboxylate
CID 85373599
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11393171

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid (CID 175165703) is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid is CCCC1[C@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid?
The InChIKey is KVWPRYHHNDCFHS-UWZOBUBJSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-7-8(9(13)14)12(7)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7?,8-,12?/m1/s1.
What are the key properties of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid?
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid is sourced from PubChem (CID 175165703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).