(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid

C8H13NO4 — CID 53482071

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]1C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-7(12)9-4-5(9)6(10)11/h5H,4H2,1-3H3,(H,10,11)/t5-,9?/m0/s1
InChIKeyIMJKDYRGASHUBX-GXRJOMEUSA-N
MW187.19 g/mol
LogP0.69
Rot. Bonds1

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid (PubChem CID 53482071) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
PubChem CID53482071
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]1C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-7(12)9-4-5(9)6(10)11/h5H,4H2,1-3H3,(H,10,11)/t5-,9?/m0/s1
InChIKeyIMJKDYRGASHUBX-GXRJOMEUSA-N
XLogP0.69
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.69
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

(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
(2S,5S)-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66776878
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027
(2S,5S)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 135393430
(3S,6R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 139014748
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid (CID 53482071) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid?
The InChIKey is IMJKDYRGASHUBX-GXRJOMEUSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2,3)13-7(12)9-4-5(9)6(10)11/h5H,4H2,1-3H3,(H,10,11)/t5-,9?/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid is sourced from PubChem (CID 53482071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).