(3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid

C19H27NO4 — CID 57246045

IUPAC(3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESC[C@H]1CCN(Cc2ccccc2)[C@@H]1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C19H27NO4/c1-14-9-10-20(13-15-5-3-2-4-6-15)18(14)8-7-16(21)11-17(22)12-19(23)24/h2-8,14,16-18,21-22H,9-13H2,1H3,(H,23,24)/t14-,16+,17+,18+/m0/s1
InChIKeyGXAAUFHJOQSHQA-DZOHQFGASA-N
MW333.43 g/mol
LogP2.04
Rot. Bonds8

About (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 57246045) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID57246045
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESC[C@H]1CCN(Cc2ccccc2)[C@@H]1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C19H27NO4/c1-14-9-10-20(13-15-5-3-2-4-6-15)18(14)8-7-16(21)11-17(22)12-19(23)24/h2-8,14,16-18,21-22H,9-13H2,1H3,(H,23,24)/t14-,16+,17+,18+/m0/s1
InChIKeyGXAAUFHJOQSHQA-DZOHQFGASA-N
XLogP2.04
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid
CID 67928151
(3R,5S)-7-[(2S,3R)-1-benzoyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56990517
1-benzyl-3-methylpiperidine-2-carbaldehyde
CID 100994967
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
1-(4-benzyl-6-methylmorpholin-3-yl)ethanol
CID 123352887
1-benzyl-3-chloro-2-methylpyrrolidine
CID 67849385
3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid
CID 54449637
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126557725
(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126524305
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 57246045) is (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid is C[C@H]1CCN(Cc2ccccc2)[C@@H]1C=C[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is GXAAUFHJOQSHQA-DZOHQFGASA-N. The full InChI is InChI=1S/C19H27NO4/c1-14-9-10-20(13-15-5-3-2-4-6-15)18(14)8-7-16(21)11-17(22)12-19(23)24/h2-8,14,16-18,21-22H,9-13H2,1H3,(H,23,24)/t14-,16+,17+,18+/m0/s1.
What are the key properties of (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[(2S,3S)-1-benzyl-3-methylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 57246045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).