[(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C19H29N3O2 — CID 91773717

IUPAC[(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCN2Cc2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-20(2)16-11-17(14-23)22(13-16)19(24)18-9-6-10-21(18)12-15-7-4-3-5-8-15/h3-5,7-8,16-18,23H,6,9-14H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyAAMNBDXCPFJUGG-SQNIBIBYSA-N
MW331.46 g/mol
LogP1.17
Rot. Bonds5

About [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 91773717) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID91773717
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name[(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCN2Cc2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-20(2)16-11-17(14-23)22(13-16)19(24)18-9-6-10-21(18)12-15-7-4-3-5-8-15/h3-5,7-8,16-18,23H,6,9-14H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyAAMNBDXCPFJUGG-SQNIBIBYSA-N
XLogP1.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(2R)-1-benzyl-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 91756900
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
(1-benzylpyrrolidin-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493710
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone
CID 56873934
N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
CID 82379734
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid
CID 119358457
N-[(3S)-1-[(2R)-1-benzylpyrrolidine-2-carbonyl]piperidin-3-yl]acetamide
CID 97027820
N-[(3S)-1-[(2S)-1-benzylpyrrolidine-2-carbonyl]piperidin-3-yl]acetamide
CID 97027818

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 91773717) is [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCN2Cc2ccccc2)C1.
What is the InChIKey of [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AAMNBDXCPFJUGG-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20(2)16-11-17(14-23)22(13-16)19(24)18-9-6-10-21(18)12-15-7-4-3-5-8-15/h3-5,7-8,16-18,23H,6,9-14H2,1-2H3/t16-,17+,18+/m1/s1.
What are the key properties of [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 331.46 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzylpyrrolidin-2-yl]-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91773717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).