propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate

C17H25NO3 — CID 83980669

IUPACpropan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
SMILESCOc1ccc(CN2CCC(CC(=O)OC(C)C)C2)cc1
InChIInChI=1S/C17H25NO3/c1-13(2)21-17(19)10-15-8-9-18(12-15)11-14-4-6-16(20-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3
InChIKeyBIBWKKJETGHYPQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.86
Rot. Bonds6

About propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate

propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate (PubChem CID 83980669) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
PubChem CID83980669
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namepropan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
SMILESCOc1ccc(CN2CCC(CC(=O)OC(C)C)C2)cc1
InChIInChI=1S/C17H25NO3/c1-13(2)21-17(19)10-15-8-9-18(12-15)11-14-4-6-16(20-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3
InChIKeyBIBWKKJETGHYPQ-UHFFFAOYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
propan-2-yl 2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]acetate
CID 83983182
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 55083146
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
(2S)-2-hydroxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489219
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363
2-(ethylamino)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 83983395
N-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980706
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 83982822

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate (CID 83980669) is propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate is COc1ccc(CN2CCC(CC(=O)OC(C)C)C2)cc1.
What is the InChIKey of propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate?
The InChIKey is BIBWKKJETGHYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)21-17(19)10-15-8-9-18(12-15)11-14-4-6-16(20-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3.
What are the key properties of propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate?
propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate has a molecular weight of 291.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 83980669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).