(3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

C13H19ClN2O — CID 74244661

IUPAC(3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1O
InChIInChI=1S/C13H19ClN2O/c1-15(2)12-8-16(9-13(12)17)7-10-3-5-11(14)6-4-10/h3-6,12-13,17H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyLEQBSFRKFFDZBB-STQMWFEESA-N
MW254.76 g/mol
LogP1.45
Rot. Bonds3

About (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

(3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol (PubChem CID 74244661) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
PubChem CID74244661
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name(3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1O
InChIInChI=1S/C13H19ClN2O/c1-15(2)12-8-16(9-13(12)17)7-10-3-5-11(14)6-4-10/h3-6,12-13,17H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyLEQBSFRKFFDZBB-STQMWFEESA-N
XLogP1.45
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol (CID 74244661) is (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol is CN(C)[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The InChIKey is LEQBSFRKFFDZBB-STQMWFEESA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-15(2)12-8-16(9-13(12)17)7-10-3-5-11(14)6-4-10/h3-6,12-13,17H,7-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
(3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol has a molecular weight of 254.76 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-chlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol is sourced from PubChem (CID 74244661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).