2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate

C16H23NO3 — CID 18710319

IUPAC2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate
SMILESCC(C)COC(=O)c1ccc(CN2CCC(O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-12(2)11-20-16(19)14-5-3-13(4-6-14)9-17-8-7-15(18)10-17/h3-6,12,15,18H,7-11H2,1-2H3
InChIKeyKMHWASLRACBVOF-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.07
Rot. Bonds5

About 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate

2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate (PubChem CID 18710319) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate
PubChem CID18710319
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate
SMILESCC(C)COC(=O)c1ccc(CN2CCC(O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-12(2)11-20-16(19)14-5-3-13(4-6-14)9-17-8-7-15(18)10-17/h3-6,12,15,18H,7-11H2,1-2H3
InChIKeyKMHWASLRACBVOF-UHFFFAOYSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate (CID 18710319) is 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate is CC(C)COC(=O)c1ccc(CN2CCC(O)C2)cc1.
What is the InChIKey of 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate?
The InChIKey is KMHWASLRACBVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)11-20-16(19)14-5-3-13(4-6-14)9-17-8-7-15(18)10-17/h3-6,12,15,18H,7-11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate?
2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 18710319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).