(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C15H21F2N3O2 — CID 111550700

IUPAC(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)N1CC[C@@H](O)C1
InChIInChI=1S/C15H21F2N3O2/c1-2-18-15(20-8-7-12(21)10-20)19-9-11-5-3-4-6-13(11)22-14(16)17/h3-6,12,14,21H,2,7-10H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyIPSMDZHDGMVUGY-GFCCVEGCSA-N
MW313.35 g/mol
LogP1.82
Rot. Bonds5

About (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550700) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550700
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)N1CC[C@@H](O)C1
InChIInChI=1S/C15H21F2N3O2/c1-2-18-15(20-8-7-12(21)10-20)19-9-11-5-3-4-6-13(11)22-14(16)17/h3-6,12,14,21H,2,7-10H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyIPSMDZHDGMVUGY-GFCCVEGCSA-N
XLogP1.82
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549989
(3R)-N-ethyl-3-hydroxy-N'-[[2-(propoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111549698
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205820
(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550872
(3R)-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551488
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167746
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735246
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N-ethyl-3-hydroxy-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551107
N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735176
(3R)-N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111977851
N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111735737

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111550700) is (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccccc1OC(F)F)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is IPSMDZHDGMVUGY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-2-18-15(20-8-7-12(21)10-20)19-9-11-5-3-4-6-13(11)22-14(16)17/h3-6,12,14,21H,2,7-10H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 313.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).