(2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H15ClN2O4 — CID 64714386

IUPAC(2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cn1C1CC1
InChIInChI=1S/C13H15ClN2O4/c14-7-3-10(15(5-7)8-1-2-8)12(18)16-6-9(17)4-11(16)13(19)20/h3,5,8-9,11,17H,1-2,4,6H2,(H,19,20)/t9-,11-/m0/s1
InChIKeyOUNSXZRFRVRDPQ-ONGXEEELSA-N
MW298.73 g/mol
LogP1.14
Rot. Bonds3

About (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714386) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714386
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cn1C1CC1
InChIInChI=1S/C13H15ClN2O4/c14-7-3-10(15(5-7)8-1-2-8)12(18)16-6-9(17)4-11(16)13(19)20/h3,5,8-9,11,17H,1-2,4,6H2,(H,19,20)/t9-,11-/m0/s1
InChIKeyOUNSXZRFRVRDPQ-ONGXEEELSA-N
XLogP1.14
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741605
(2R,4R)-1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79001014
(2R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000742
(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114018207
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(3-aminoazetidin-1-yl)-(4-chloro-1-cyclopropylpyrrol-2-yl)methanone
CID 65244336
(2S,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741560
(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741579
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
(4-chloro-1-cyclopropylpyrrol-2-yl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 64979326
(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948
4-hydroxy-1-(2,4,6-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 65101284

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714386) is (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cn1C1CC1.
What is the InChIKey of (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is OUNSXZRFRVRDPQ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-7-3-10(15(5-7)8-1-2-8)12(18)16-6-9(17)4-11(16)13(19)20/h3,5,8-9,11,17H,1-2,4,6H2,(H,19,20)/t9-,11-/m0/s1.
What are the key properties of (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).