prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate

C15H17ClN2O3 — CID 129047500

IUPACprop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@@H](NC(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H17ClN2O3/c1-2-8-21-15(20)18-7-6-13(10-18)17-14(19)11-4-3-5-12(16)9-11/h2-5,9,13H,1,6-8,10H2,(H,17,19)/t13-/m1/s1
InChIKeyWIUCCQUXBXTZEH-CYBMUJFWSA-N
MW308.76 g/mol
LogP2.47
Rot. Bonds4

About prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate

prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 129047500) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID129047500
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Nameprop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@@H](NC(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H17ClN2O3/c1-2-8-21-15(20)18-7-6-13(10-18)17-14(19)11-4-3-5-12(16)9-11/h2-5,9,13H,1,6-8,10H2,(H,17,19)/t13-/m1/s1
InChIKeyWIUCCQUXBXTZEH-CYBMUJFWSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl 4-[(3-chlorobenzoyl)amino]piperidine-1-carboxylate
CID 108559884
prop-2-enyl 4-[(3-acetyloxybenzoyl)amino]piperidine-1-carboxylate
CID 108559049
3-chloro-N-[1-(4-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108550681
3-chloro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide
CID 108550695
3-chloro-N-(1-sulfamoylpiperidin-4-yl)benzamide
CID 126831791
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165
3-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]benzamide
CID 46463549
3-amino-N-(1-prop-2-enylpiperidin-4-yl)benzamide
CID 119879126
prop-2-enyl 3-[(2-bromoacetyl)amino]pyrrolidine-1-carboxylate
CID 67597256
4-[(3-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 44754288
prop-2-enyl N-[2-[(3-chlorobenzoyl)amino]ethyl]carbamate
CID 108571431
3-chloro-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]benzamide
CID 108559869

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate (CID 129047500) is prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC[C@@H](NC(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WIUCCQUXBXTZEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-2-8-21-15(20)18-7-6-13(10-18)17-14(19)11-4-3-5-12(16)9-11/h2-5,9,13H,1,6-8,10H2,(H,17,19)/t13-/m1/s1.
What are the key properties of prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate?
prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 308.76 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129047500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).