(3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine

C16H22ClFN2O — CID 124614479

IUPAC(3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine
SMILESC[C@H](N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1)[C@H]1CCOC1
InChIInChI=1S/C16H22ClFN2O/c1-11(12-5-7-21-10-12)19-13-4-6-20(9-13)14-2-3-15(17)16(18)8-14/h2-3,8,11-13,19H,4-7,9-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeyYWOVAYUCOJONLI-RWMBFGLXSA-N
MW312.82 g/mol
LogP3.07
Rot. Bonds4

About (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine

(3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine (PubChem CID 124614479) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine
PubChem CID124614479
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name(3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine
SMILESC[C@H](N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1)[C@H]1CCOC1
InChIInChI=1S/C16H22ClFN2O/c1-11(12-5-7-21-10-12)19-13-4-6-20(9-13)14-2-3-15(17)16(18)8-14/h2-3,8,11-13,19H,4-7,9-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeyYWOVAYUCOJONLI-RWMBFGLXSA-N
XLogP3.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine with MolForge

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Related Compounds

(3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 124828974
N-[1-(oxolan-3-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 122139005
3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066406
1-(3,4-dichlorophenyl)-N-methylpyrrolidin-3-amine
CID 60860458
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]oxolane-3-carboxamide
CID 84597968
4-N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 138996052
1-methyl-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]piperidin-4-amine
CID 99632337
(3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine
CID 97337780
5-chloro-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241572
N-[1-(oxolan-3-yl)ethyl]cyclopent-3-en-1-amine
CID 115728380
N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769034
N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide
CID 138996050

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine (CID 124614479) is (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine is C[C@H](N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1)[C@H]1CCOC1.
What is the InChIKey of (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is YWOVAYUCOJONLI-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-11(12-5-7-21-10-12)19-13-4-6-20(9-13)14-2-3-15(17)16(18)8-14/h2-3,8,11-13,19H,4-7,9-10H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine?
(3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 312.82 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 124614479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).