[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone

C13H20ClN3O — CID 72917385

IUPAC[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
SMILESCCC[C@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@@H]1N
InChIInChI=1S/C13H20ClN3O/c1-3-4-9-6-17(8-11(9)15)13(18)12-5-10(14)7-16(12)2/h5,7,9,11H,3-4,6,8,15H2,1-2H3/t9-,11-/m0/s1
InChIKeyPUQOBWKZQOZTQN-ONGXEEELSA-N
MW269.78 g/mol
LogP1.88
Rot. Bonds3

About [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone

[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone (PubChem CID 72917385) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
PubChem CID72917385
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
SMILESCCC[C@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@@H]1N
InChIInChI=1S/C13H20ClN3O/c1-3-4-9-6-17(8-11(9)15)13(18)12-5-10(14)7-16(12)2/h5,7,9,11H,3-4,6,8,15H2,1-2H3/t9-,11-/m0/s1
InChIKeyPUQOBWKZQOZTQN-ONGXEEELSA-N
XLogP1.88
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Chlorophenyl)methyl]pyrrole-2-carboxamide
CID 3239748
N-cyclohexyl-1-methylpyrrole-2-carboxamide
CID 24978957
N-[(1R)-1-cyclohexylethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 16110299
N-[(1S)-1-cyclohexylethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 16110304
N-[2-(4-chlorophenyl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
CID 24820012
1-methyl-N-(4-methylcyclohexyl)pyrrole-2-carboxamide
CID 25161651
N-[(2-chloro-6-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 25189693
N-[(2-chloro-6-fluorophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 25189694
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 25189699
2-[3-(3-chlorophenyl)-7-[3-(dimethylamino)pyrrolidin-1-yl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467846
N-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 24819634
1-(3-Chlorobenzyl)-1H-pyrrole-2-carboxamide
CID 5071699

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone (CID 72917385) is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone is CCC[C@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@@H]1N.
What is the InChIKey of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The InChIKey is PUQOBWKZQOZTQN-ONGXEEELSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-3-4-9-6-17(8-11(9)15)13(18)12-5-10(14)7-16(12)2/h5,7,9,11H,3-4,6,8,15H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone has a molecular weight of 269.78 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 72917385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).