(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid

C8H13NO4 — CID 54457263

IUPAC(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H]1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C8H13NO4/c1-2-13-8(12)6-4-3-5(9-6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyWZBUQPBFQDOYOW-WDSKDSINSA-N
MW187.19 g/mol
LogP-0.25
Rot. Bonds3

About (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 54457263) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID54457263
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H]1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C8H13NO4/c1-2-13-8(12)6-4-3-5(9-6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyWZBUQPBFQDOYOW-WDSKDSINSA-N
XLogP-0.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl (2S)-5-aminopyrrolidine-2-carboxylate
CID 118106276
ethyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 117273935
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate
CID 162684709
ethyl 5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 123893678
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
2-ethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 57312911
ethyl (2R,5R)-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 131868991
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl 5-acetylpyrazolidine-3-carboxylate
CID 170905904
ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
CID 10776114
ethyl (5R)-5-(benzoyloxymethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 131746053

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid (CID 54457263) is (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid is CCOC(=O)[C@@H]1CC[C@@H](C(=O)O)N1.
What is the InChIKey of (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is WZBUQPBFQDOYOW-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-13-8(12)6-4-3-5(9-6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54457263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).