methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate

C14H16N2O3 — CID 116860541

IUPACmethyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate
SMILESCOC(=O)C(c1ccc2ncoc2c1)N1CCCC1
InChIInChI=1S/C14H16N2O3/c1-18-14(17)13(16-6-2-3-7-16)10-4-5-11-12(8-10)19-9-15-11/h4-5,8-9,13H,2-3,6-7H2,1H3
InChIKeyIUCRLQIYICFHMH-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.14
Rot. Bonds3

About methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate

methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate (PubChem CID 116860541) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate
PubChem CID116860541
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate
SMILESCOC(=O)C(c1ccc2ncoc2c1)N1CCCC1
InChIInChI=1S/C14H16N2O3/c1-18-14(17)13(16-6-2-3-7-16)10-4-5-11-12(8-10)19-9-15-11/h4-5,8-9,13H,2-3,6-7H2,1H3
InChIKeyIUCRLQIYICFHMH-UHFFFAOYSA-N
XLogP2.14
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
methyl 2-naphthalen-2-yl-2-pyrrolidin-1-ylacetate
CID 116860560
methyl 2-(4-tert-butylphenyl)-2-piperidin-1-ylacetate
CID 102294238
methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate
CID 116960423
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819
6-propan-2-yl-1,3-benzoxazole
CID 21354846
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813679

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate?
The IUPAC name of methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate (CID 116860541) is methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate.
What is the SMILES notation for methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate?
The canonical SMILES for methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate is COC(=O)C(c1ccc2ncoc2c1)N1CCCC1.
What is the InChIKey of methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate?
The InChIKey is IUCRLQIYICFHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-18-14(17)13(16-6-2-3-7-16)10-4-5-11-12(8-10)19-9-15-11/h4-5,8-9,13H,2-3,6-7H2,1H3.
What are the key properties of methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate?
methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate has a molecular weight of 260.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 116860541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).