methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C14H17NO4 — CID 11821439

IUPACmethyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC1=CC=C(C=C1)CN2[C@@H](CCC2=O)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-18-11-5-3-10(4-6-11)9-15-12(14(17)19-2)7-8-13(15)16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyTZZDGFALGNZRKE-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.20
Rot. Bonds5

About methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 11821439) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID11821439
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC1=CC=C(C=C1)CN2[C@@H](CCC2=O)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-18-11-5-3-10(4-6-11)9-15-12(14(17)19-2)7-8-13(15)16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyTZZDGFALGNZRKE-LBPRGKRZSA-N
XLogP1.20
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity336

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-methoxybenzyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 754863
N5-(4-Methoxybenzyl)glutamine
CID 131751461
N-cycloheptyl-1-(4-methoxybenzyl)-2-methyl-5-oxoprolinamide
CID 3242227
2-(4-Methoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 5309963
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 16274154
Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
1-(4-Isopropoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 652399
3-(2,5-Dioxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 5297510
N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]oxolane-2-carboxamide
CID 16282449
1-(4-Ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 590998
1-(4-Butoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 659211
1-(4-Methoxybenzoyl)-5-oxo-2-pyrrolidinepropanoic acid
CID 124472

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 11821439) is methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC1=CC=C(C=C1)CN2[C@@H](CCC2=O)C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is TZZDGFALGNZRKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-11-5-3-10(4-6-11)9-15-12(14(17)19-2)7-8-13(15)16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11821439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).