3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide

C7H12ClN3O2 — CID 130678398

IUPAC3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC(NC(=O)CCl)C1
InChIInChI=1S/C7H12ClN3O2/c8-3-6(12)10-5-1-2-11(4-5)7(9)13/h5H,1-4H2,(H2,9,13)(H,10,12)
InChIKeyHAWUKDGLJBJBQP-UHFFFAOYSA-N
MW205.64 g/mol
LogP-0.51
Rot. Bonds2

About 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide

3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide (PubChem CID 130678398) has the molecular formula C7H12ClN3O2 and a molecular weight of 205.64 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide
PubChem CID130678398
Molecular FormulaC7H12ClN3O2
Molecular Weight205.64 g/mol
Exact Mass205.06
IUPAC Name3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC(NC(=O)CCl)C1
InChIInChI=1S/C7H12ClN3O2/c8-3-6(12)10-5-1-2-11(4-5)7(9)13/h5H,1-4H2,(H2,9,13)(H,10,12)
InChIKeyHAWUKDGLJBJBQP-UHFFFAOYSA-N
XLogP-0.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 5-0.51
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

(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid
CID 126666154
3-[(2,2-difluoroacetyl)amino]pyrrolidine-1-carboxamide
CID 131036642
N-[1-(2-chloroacetyl)pyrrolidin-3-yl]propanamide
CID 154848050
2-[4-[(2-chloroacetyl)amino]piperidin-1-yl]acetamide
CID 43425925
3-(prop-2-enoylamino)pyrrolidine-1-carboxamide
CID 130617016
3-(dimethylcarbamoylamino)pyrrolidine-1-carboxamide
CID 131187067
2-chloro-N-(1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 126988298
2-chloro-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 43424767
2-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]acetamide
CID 50988896
(3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide
CID 97057305
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
2-chloro-N-[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]acetamide
CID 154856774

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide?
The IUPAC name of 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide (CID 130678398) is 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide is NC(=O)N1CCC(NC(=O)CCl)C1.
What is the InChIKey of 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide?
The InChIKey is HAWUKDGLJBJBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O2/c8-3-6(12)10-5-1-2-11(4-5)7(9)13/h5H,1-4H2,(H2,9,13)(H,10,12).
What are the key properties of 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide?
3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide has a molecular weight of 205.64 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 130678398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).