(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid

C7H10ClNO4 — CID 46841621

IUPAC(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCl
InChIInChI=1S/C7H10ClNO4/c8-2-6(11)9-3-4(10)1-5(9)7(12)13/h4-5,10H,1-3H2,(H,12,13)/t4-,5-/m0/s1
InChIKeyVXLPYFZWBMGNSX-WHFBIAKZSA-N
MW207.61 g/mol
LogP-0.73
Rot. Bonds2

About (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 46841621) has the molecular formula C7H10ClNO4 and a molecular weight of 207.61 g/mol. Its IUPAC name is (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID46841621
Molecular FormulaC7H10ClNO4
Molecular Weight207.61 g/mol
Exact Mass207.03
IUPAC Name(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCl
InChIInChI=1S/C7H10ClNO4/c8-2-6(11)9-3-4(10)1-5(9)7(12)13/h4-5,10H,1-3H2,(H,12,13)/t4-,5-/m0/s1
InChIKeyVXLPYFZWBMGNSX-WHFBIAKZSA-N
XLogP-0.73
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.61
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2S,4R)-4-hydroxy-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 30053802
(2R,4R)-1-[2-(1-aminocyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000054
(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713322
(2S,4R)-1-[2-(azetidin-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64610216
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057
(2S,4R)-1-[3-(ethylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844036
(2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64677366
(2S,4S)-4-hydroxy-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 64712518
(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 61152101
(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778378

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 46841621) is (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCl.
What is the InChIKey of (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VXLPYFZWBMGNSX-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H10ClNO4/c8-2-6(11)9-3-4(10)1-5(9)7(12)13/h4-5,10H,1-3H2,(H,12,13)/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 207.61 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46841621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).