(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid

C7H11ClN2O3 — CID 126666154

IUPAC(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(CCl)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C7H11ClN2O3/c8-3-6(11)9-5-1-2-10(4-5)7(12)13/h5H,1-4H2,(H,9,11)(H,12,13)/t5-/m0/s1
InChIKeyKZJWHCPLTCKOLG-YFKPBYRVSA-N
MW206.63 g/mol
LogP0.09
Rot. Bonds2

About (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid

(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 126666154) has the molecular formula C7H11ClN2O3 and a molecular weight of 206.63 g/mol. Its IUPAC name is (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID126666154
Molecular FormulaC7H11ClN2O3
Molecular Weight206.63 g/mol
Exact Mass206.05
IUPAC Name(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(CCl)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C7H11ClN2O3/c8-3-6(11)9-5-1-2-10(4-5)7(12)13/h5H,1-4H2,(H,9,11)(H,12,13)/t5-/m0/s1
InChIKeyKZJWHCPLTCKOLG-YFKPBYRVSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide
CID 130678398
(3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid
CID 139510459
3-acetamidopyrrolidine-1-carboxylic acid
CID 22061271
N-[1-(2-chloroacetyl)pyrrolidin-3-yl]propanamide
CID 154848050
2-chloro-N-(1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 126988298
2-chloro-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 43424767
(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
CID 87679206
2-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]acetamide
CID 50988896
(3S)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidine-1-carboxylic acid
CID 70098972
(3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylic acid
CID 68917918
3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 174192999
3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylic acid
CID 69360185

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid (CID 126666154) is (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid is O=C(CCl)N[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is KZJWHCPLTCKOLG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11ClN2O3/c8-3-6(11)9-5-1-2-10(4-5)7(12)13/h5H,1-4H2,(H,9,11)(H,12,13)/t5-/m0/s1.
What are the key properties of (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 206.63 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126666154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).