3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one

C15H18ClN3O2 — CID 155522212

IUPAC3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCN(CCC(=O)N1CCCC1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C15H18ClN3O2/c1-18(9-6-14(20)19-7-2-3-8-19)15-17-12-10-11(16)4-5-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyHKDFOGXNXOWITL-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.93
Rot. Bonds4

About 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 155522212) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID155522212
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCN(CCC(=O)N1CCCC1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C15H18ClN3O2/c1-18(9-6-14(20)19-7-2-3-8-19)15-17-12-10-11(16)4-5-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyHKDFOGXNXOWITL-UHFFFAOYSA-N
XLogP2.93
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Zoxazolamine
CID 6103
5-Chloro-2-methylbenzoxazole
CID 29510
N-(2-chlorophenyl)-1,3-benzoxazol-2-amine
CID 714839
N-methyl-1,3-benzoxazol-2-amine
CID 590605
5-Chloro-N-(4-ethylphenyl)benzo[d]oxazol-2-amine
CID 49843567
2-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]-1,3-benzoxazole
CID 1504182
2-(Morpholin-4-yl)-1,3-benzoxazole
CID 589769
N-(5-Chloro-1,3-Benzoxazol-2-Yl)-2-Cyclopentylacetamide
CID 20965265
5-Chloro-N-phenylbenzo(d)oxazol-2-amine
CID 4915226
7-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2374213
5-Chloro-7-methyl-2-(4-methyl-1-homopiperazinyl)benzoxazole
CID 9795675
4-(5-Chlorobenzoxazol-2-yl)-1,4-diazabicyclo[3.2.2]nonane
CID 22495788

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 155522212) is 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one is CN(CCC(=O)N1CCCC1)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HKDFOGXNXOWITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-18(9-6-14(20)19-7-2-3-8-19)15-17-12-10-11(16)4-5-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 307.78 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzoxazol-2-yl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 155522212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).