(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid

C6H9NO4 — CID 10080645

IUPAC(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid
SMILESCCOC(=O)[C@H]1N[C@@H]1C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-11-6(10)4-3(7-4)5(8)9/h3-4,7H,2H2,1H3,(H,8,9)/t3-,4-/m0/s1
InChIKeyDIDDEKQOGOEWTH-IMJSIDKUSA-N
MW159.14 g/mol
LogP-1.03
Rot. Bonds3

About (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid

(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid (PubChem CID 10080645) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid
PubChem CID10080645
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid
SMILESCCOC(=O)[C@H]1N[C@@H]1C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-11-6(10)4-3(7-4)5(8)9/h3-4,7H,2H2,1H3,(H,8,9)/t3-,4-/m0/s1
InChIKeyDIDDEKQOGOEWTH-IMJSIDKUSA-N
XLogP-1.03
TPSA85.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dicarboxyaziridine
CID 3080847
2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate
CID 10058275
Aziridine-2,3-dicarboxylic acid
CID 22712963
2,3-Dicarbethoxyaziridine
CID 559200
(2R,3R)-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 10241074
2,3-diethyl (2R,3R)-aziridine-2,3-dicarboxylate
CID 11819790
Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846
2,3-Aziridinedicarboxylicacid,dimethylester,cis-(9CI)
CID 10920797
diethyl (2S,3R)-aziridine-2,3-dicarboxylate
CID 13177194
3-Ethoxycarbonylaziridine-2-carboxylic acid
CID 15199485
2,3-dimethyl (2R,3R)-aziridine-2,3-dicarboxylate
CID 10057784
N-methyl-dl-aspartic acid-methyl ester
CID 18732209

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid (CID 10080645) is (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid is CCOC(=O)[C@H]1N[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid?
The InChIKey is DIDDEKQOGOEWTH-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-11-6(10)4-3(7-4)5(8)9/h3-4,7H,2H2,1H3,(H,8,9)/t3-,4-/m0/s1.
What are the key properties of (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid?
(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid has a molecular weight of 159.14 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic acid is sourced from PubChem (CID 10080645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).