(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one

C14H18ClFN2O2 — CID 125134538

IUPAC(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
SMILESC[C@@H](Oc1ccc(F)cc1Cl)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C14H18ClFN2O2/c1-9(14(19)18-5-4-10(7-17)8-18)20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8,17H2,1H3/t9-,10-/m1/s1
InChIKeySPCFZIZDPIKYSI-NXEZZACHSA-N
MW300.76 g/mol
LogP2.05
Rot. Bonds4

About (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one

(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one (PubChem CID 125134538) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
PubChem CID125134538
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
SMILESC[C@@H](Oc1ccc(F)cc1Cl)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C14H18ClFN2O2/c1-9(14(19)18-5-4-10(7-17)8-18)20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8,17H2,1H3/t9-,10-/m1/s1
InChIKeySPCFZIZDPIKYSI-NXEZZACHSA-N
XLogP2.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
1-(3-aminopiperidin-1-yl)-2-(2-chloro-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119381945
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111562005
2-(2-chloro-4-fluorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023883
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 124695068
2-(2-chloro-4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119564143
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370957
2-(2-chloro-4-fluorophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119625550
ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
CID 86921483
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167761

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one?
The IUPAC name of (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one (CID 125134538) is (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one is C[C@@H](Oc1ccc(F)cc1Cl)C(=O)N1CC[C@H](CN)C1.
What is the InChIKey of (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one?
The InChIKey is SPCFZIZDPIKYSI-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-9(14(19)18-5-4-10(7-17)8-18)20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8,17H2,1H3/t9-,10-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one?
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one has a molecular weight of 300.76 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one is sourced from PubChem (CID 125134538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).