2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one

C14H19ClN2O3 — CID 120993629

IUPAC2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCC(N)C(=O)N1CCC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C14H19ClN2O3/c1-19-9-13(16)14(18)17-6-5-12(8-17)20-11-4-2-3-10(15)7-11/h2-4,7,12-13H,5-6,8-9,16H2,1H3
InChIKeyLTWKJFWNXCAAEY-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.29
Rot. Bonds5

About 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one

2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 120993629) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID120993629
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCC(N)C(=O)N1CCC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C14H19ClN2O3/c1-19-9-13(16)14(18)17-6-5-12(8-17)20-11-4-2-3-10(15)7-11/h2-4,7,12-13H,5-6,8-9,16H2,1H3
InChIKeyLTWKJFWNXCAAEY-UHFFFAOYSA-N
XLogP1.29
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705467
(2R)-2-amino-3-methoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 154897114
2-amino-1-[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 120991203
1-[4-(3-chlorophenoxy)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 110611152
2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120984969
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338
4-(3-chlorophenoxy)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 110356943
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
2-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120984914
2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120990016

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 120993629) is 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one is COCC(N)C(=O)N1CCC(Oc2cccc(Cl)c2)C1.
What is the InChIKey of 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is LTWKJFWNXCAAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-19-9-13(16)14(18)17-6-5-12(8-17)20-11-4-2-3-10(15)7-11/h2-4,7,12-13H,5-6,8-9,16H2,1H3.
What are the key properties of 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one?
2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 298.77 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 120993629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).