N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide

C16H20F2N4O2 — CID 97250474

IUPACN-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide
SMILESCN1CC[C@@H](NC(=O)N2CCNC(=O)C2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N4O2/c1-21-6-4-13(15(21)10-2-3-11(17)12(18)8-10)20-16(24)22-7-5-19-14(23)9-22/h2-3,8,13,15H,4-7,9H2,1H3,(H,19,23)(H,20,24)/t13-,15+/m1/s1
InChIKeyYDILQSFUXMTZBQ-HIFRSBDPSA-N
MW338.36 g/mol
LogP0.85
Rot. Bonds2

About N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide

N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide (PubChem CID 97250474) has the molecular formula C16H20F2N4O2 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide
PubChem CID97250474
Molecular FormulaC16H20F2N4O2
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC NameN-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide
SMILESCN1CC[C@@H](NC(=O)N2CCNC(=O)C2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N4O2/c1-21-6-4-13(15(21)10-2-3-11(17)12(18)8-10)20-16(24)22-7-5-19-14(23)9-22/h2-3,8,13,15H,4-7,9H2,1H3,(H,19,23)(H,20,24)/t13-,15+/m1/s1
InChIKeyYDILQSFUXMTZBQ-HIFRSBDPSA-N
XLogP0.85
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide (CID 97250474) is N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide is CN1CC[C@@H](NC(=O)N2CCNC(=O)C2)[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide?
The InChIKey is YDILQSFUXMTZBQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H20F2N4O2/c1-21-6-4-13(15(21)10-2-3-11(17)12(18)8-10)20-16(24)22-7-5-19-14(23)9-22/h2-3,8,13,15H,4-7,9H2,1H3,(H,19,23)(H,20,24)/t13-,15+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide?
N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 97250474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).