(2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine

C24H31NO4 — CID 11749871

IUPAC(2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine
SMILESCO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C24H31NO4/c1-24(2)28-17-21(29-24)22-23(26-3)20(27-16-19-12-8-5-9-13-19)15-25(22)14-18-10-6-4-7-11-18/h4-13,20-23H,14-17H2,1-3H3/t20-,21-,22+,23+/m1/s1
InChIKeyLJLNXFAVEULVLT-LUKWVAJMSA-N
MW397.51 g/mol
LogP3.62
Rot. Bonds7

About (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine

(2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine (PubChem CID 11749871) has the molecular formula C24H31NO4 and a molecular weight of 397.51 g/mol. Its IUPAC name is (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine.

Molecular Properties

Compound Name(2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine
PubChem CID11749871
Molecular FormulaC24H31NO4
Molecular Weight397.51 g/mol
Exact Mass397.23
IUPAC Name(2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine
SMILESCO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C24H31NO4/c1-24(2)28-17-21(29-24)22-23(26-3)20(27-16-19-12-8-5-9-13-19)15-25(22)14-18-10-6-4-7-11-18/h4-13,20-23H,14-17H2,1-3H3/t20-,21-,22+,23+/m1/s1
InChIKeyLJLNXFAVEULVLT-LUKWVAJMSA-N
XLogP3.62
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11164931
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11315037
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822
(4S)-3-[(2R,3S)-2-ethoxy-5-oxo-2-(phenylmethoxymethyl)oxolan-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 396645
Zntjcyaunlmggv-wciqwlhisa-
CID 11810107
1-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]-2-propyl-1,3-dihydroisoindole
CID 54383300
N-benzyl-1-benzyloxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
CID 496412
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 12156056
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-phenyl-3,7-dihydrooxazepine
CID 12166711

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine?
The IUPAC name of (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine (CID 11749871) is (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine.
What is the SMILES notation for (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine?
The canonical SMILES for (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine is CO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine?
The InChIKey is LJLNXFAVEULVLT-LUKWVAJMSA-N. The full InChI is InChI=1S/C24H31NO4/c1-24(2)28-17-21(29-24)22-23(26-3)20(27-16-19-12-8-5-9-13-19)15-25(22)14-18-10-6-4-7-11-18/h4-13,20-23H,14-17H2,1-3H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine?
(2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine has a molecular weight of 397.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine is sourced from PubChem (CID 11749871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).