1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid

C8H13NO5 — CID 131424901

IUPAC1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCC(O)C1C(=O)O
InChIInChI=1S/C8H13NO5/c1-2-14-8(13)9-4-3-5(10)6(9)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)
InChIKeyKNUMULPXSHIXNS-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.34
Rot. Bonds2

About 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid

1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 131424901) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID131424901
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCC(O)C1C(=O)O
InChIInChI=1S/C8H13NO5/c1-2-14-8(13)9-4-3-5(10)6(9)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)
InChIKeyKNUMULPXSHIXNS-UHFFFAOYSA-N
XLogP-0.34
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 98048176
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
(2S)-3-hydroxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid
CID 67239745
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
(2S,3S)-3-(2-ethoxy-2-oxoethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 71479659
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
(2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 22799644
diethyl (2R,3R)-3-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 86743786
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
ethyl 3-methyl-2-phenylpyrrolidine-1-carboxylate
CID 165407566

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid (CID 131424901) is 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid is CCOC(=O)N1CCC(O)C1C(=O)O.
What is the InChIKey of 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KNUMULPXSHIXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-2-14-8(13)9-4-3-5(10)6(9)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12).
What are the key properties of 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid?
1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 203.19 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131424901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).