deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate

C15H21NO4 — CID 22827886

IUPACdeuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate
SMILES[2H]COC(=O)CC1CCCN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C15H21NO4/c1-18-13-7-12(8-14(10-13)19-2)16-6-4-5-11(16)9-15(17)20-3/h7-8,10-11H,4-6,9H2,1-3H3/i3D
InChIKeyBLVPQMFBOJMRDO-WFVSFCRTSA-N
MW280.34 g/mol
LogP2.24
Rot. Bonds6

About deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate

deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate (PubChem CID 22827886) has the molecular formula C15H21NO4 and a molecular weight of 280.34 g/mol. Its IUPAC name is deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namedeuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate
PubChem CID22827886
Molecular FormulaC15H21NO4
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Namedeuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate
SMILES[2H]COC(=O)CC1CCCN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C15H21NO4/c1-18-13-7-12(8-14(10-13)19-2)16-6-4-5-11(16)9-15(17)20-3/h7-8,10-11H,4-6,9H2,1-3H3/i3D
InChIKeyBLVPQMFBOJMRDO-WFVSFCRTSA-N
XLogP2.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-amino-5-methoxyphenyl)pyrrolidin-2-yl]methanol
CID 80731616
methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate
CID 107281357
2-[1-(3,4-dimethoxyphenyl)pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanone
CID 141157601
methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate
CID 90214617
methyl 2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 62028081
methyl 2-[1-(6-acetyl-3-pyridinyl)piperidin-2-yl]acetate
CID 83126327
methyl 2-[1-(6-methoxypyrimidin-4-yl)piperidin-2-yl]acetate
CID 66318081
methyl 2-[1-(6-methoxy-2-pyridinyl)piperidin-2-yl]acetate
CID 63587218
2-[1-(4-methoxyphenyl)pyrrolidin-2-yl]ethanol
CID 117028550
methyl 2-[1-(3-methylpyrazin-2-yl)piperidin-2-yl]acetate
CID 83063502
2-[1-(3-amino-5-methoxyphenyl)piperidin-2-yl]ethanol
CID 80725887
3-(2-ethylpiperidin-1-yl)-5-methoxyaniline
CID 80721846

Frequently Asked Questions

What is the IUPAC name of deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate?
The IUPAC name of deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate (CID 22827886) is deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate is [2H]COC(=O)CC1CCCN1c1cc(OC)cc(OC)c1.
What is the InChIKey of deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate?
The InChIKey is BLVPQMFBOJMRDO-WFVSFCRTSA-N. The full InChI is InChI=1S/C15H21NO4/c1-18-13-7-12(8-14(10-13)19-2)16-6-4-5-11(16)9-15(17)20-3/h7-8,10-11H,4-6,9H2,1-3H3/i3D.
What are the key properties of deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate?
deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate has a molecular weight of 280.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 22827886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).