1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one

C17H20ClN3O2 — CID 119484802

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESNCC1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C17H20ClN3O2/c18-14-3-1-13(2-4-14)15-10-20-16(23-15)5-6-17(22)21-8-7-12(9-19)11-21/h1-4,10,12H,5-9,11,19H2
InChIKeyKCDRNALSKLQXRI-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.73
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 119484802) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID119484802
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESNCC1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C17H20ClN3O2/c18-14-3-1-13(2-4-14)15-10-20-16(23-15)5-6-17(22)21-8-7-12(9-19)11-21/h1-4,10,12H,5-9,11,19H2
InChIKeyKCDRNALSKLQXRI-UHFFFAOYSA-N
XLogP2.73
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119483167
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539972
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119396415
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-methylmorpholin-4-yl]propan-1-one
CID 30176196
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119632342
1-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888753
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120657241
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46434985
[1-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]pyrrolidin-3-yl]methanamine
CID 62062017
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 111560993
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 16594239
2-[1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]acetic acid
CID 119178646

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one (CID 119484802) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one is NCC1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is KCDRNALSKLQXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-14-3-1-13(2-4-14)15-10-20-16(23-15)5-6-17(22)21-8-7-12(9-19)11-21/h1-4,10,12H,5-9,11,19H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 333.82 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 119484802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).