1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one

C17H26N2O2 — CID 97470869

IUPAC1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H26N2O2/c1-18(2)15-9-11-19(17(20)10-12-21-3)16(15)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyHBSCYSISPHRDRW-CVEARBPZSA-N
MW290.41 g/mol
LogP1.80
Rot. Bonds6

About 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one

1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 97470869) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID97470869
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H26N2O2/c1-18(2)15-9-11-19(17(20)10-12-21-3)16(15)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyHBSCYSISPHRDRW-CVEARBPZSA-N
XLogP1.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 97470869) is 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is HBSCYSISPHRDRW-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-18(2)15-9-11-19(17(20)10-12-21-3)16(15)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 290.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97470869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).