methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate

C18H27NO3 — CID 166613684

IUPACmethyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
SMILESCOC(=O)CCCCN1CCC(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C18H27NO3/c1-21-17-8-6-15(7-9-17)13-16-10-12-19(14-16)11-4-3-5-18(20)22-2/h6-9,16H,3-5,10-14H2,1-2H3
InChIKeyRNZSBSKQJQDKRR-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.90
Rot. Bonds8

About methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate

methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate (PubChem CID 166613684) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
PubChem CID166613684
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
SMILESCOC(=O)CCCCN1CCC(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C18H27NO3/c1-21-17-8-6-15(7-9-17)13-16-10-12-19(14-16)11-4-3-5-18(20)22-2/h6-9,16H,3-5,10-14H2,1-2H3
InChIKeyRNZSBSKQJQDKRR-UHFFFAOYSA-N
XLogP2.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]butan-1-ol
CID 110931792
3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 166615472
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363
N-carbamoyl-3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propanamide
CID 47091691
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]propanoate
CID 10882206
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 83982822
2-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]ethylcarbamic acid
CID 68849802
methyl 5-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pentanoate
CID 56871644

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate (CID 166613684) is methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate is COC(=O)CCCCN1CCC(Cc2ccc(OC)cc2)C1.
What is the InChIKey of methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate?
The InChIKey is RNZSBSKQJQDKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-21-17-8-6-15(7-9-17)13-16-10-12-19(14-16)11-4-3-5-18(20)22-2/h6-9,16H,3-5,10-14H2,1-2H3.
What are the key properties of methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate?
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate has a molecular weight of 305.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate is sourced from PubChem (CID 166613684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).