(3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide

C17H22F2N2O2 — CID 110203736

IUPAC(3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2cc(F)ccc2F)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H22F2N2O2/c1-23-10-12-8-21(7-11-6-13(18)2-5-16(11)19)9-15(12)17(22)20-14-3-4-14/h2,5-6,12,14-15H,3-4,7-10H2,1H3,(H,20,22)/t12-,15+/m0/s1
InChIKeyVXFRMPUXGUWVHF-SWLSCSKDSA-N
MW324.37 g/mol
LogP1.94
Rot. Bonds6

About (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203736) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203736
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2cc(F)ccc2F)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H22F2N2O2/c1-23-10-12-8-21(7-11-6-13(18)2-5-16(11)19)9-15(12)17(22)20-14-3-4-14/h2,5-6,12,14-15H,3-4,7-10H2,1H3,(H,20,22)/t12-,15+/m0/s1
InChIKeyVXFRMPUXGUWVHF-SWLSCSKDSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203736) is (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(Cc2cc(F)ccc2F)C[C@H]1C(=O)NC1CC1.
What is the InChIKey of (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is VXFRMPUXGUWVHF-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-23-10-12-8-21(7-11-6-13(18)2-5-16(11)19)9-15(12)17(22)20-14-3-4-14/h2,5-6,12,14-15H,3-4,7-10H2,1H3,(H,20,22)/t12-,15+/m0/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 324.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-1-[(2,5-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).