(2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide

C19H28FN3O2 — CID 97335921

IUPAC(2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
SMILESCN1CC[C@H](NC(=O)N2CCCC[C@@H]2CCO)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H28FN3O2/c1-22-12-9-17(18(22)14-5-7-15(20)8-6-14)21-19(25)23-11-3-2-4-16(23)10-13-24/h5-8,16-18,24H,2-4,9-13H2,1H3,(H,21,25)/t16-,17+,18+/m1/s1
InChIKeyMIMUTVFWZCEJBN-SQNIBIBYSA-N
MW349.45 g/mol
LogP2.52
Rot. Bonds4

About (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide

(2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide (PubChem CID 97335921) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
PubChem CID97335921
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name(2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
SMILESCN1CC[C@H](NC(=O)N2CCCC[C@@H]2CCO)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H28FN3O2/c1-22-12-9-17(18(22)14-5-7-15(20)8-6-14)21-19(25)23-11-3-2-4-16(23)10-13-24/h5-8,16-18,24H,2-4,9-13H2,1H3,(H,21,25)/t16-,17+,18+/m1/s1
InChIKeyMIMUTVFWZCEJBN-SQNIBIBYSA-N
XLogP2.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide?
The IUPAC name of (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide (CID 97335921) is (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide is CN1CC[C@H](NC(=O)N2CCCC[C@@H]2CCO)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide?
The InChIKey is MIMUTVFWZCEJBN-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-22-12-9-17(18(22)14-5-7-15(20)8-6-14)21-19(25)23-11-3-2-4-16(23)10-13-24/h5-8,16-18,24H,2-4,9-13H2,1H3,(H,21,25)/t16-,17+,18+/m1/s1.
What are the key properties of (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide?
(2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3S)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 97335921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).