methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate

C18H25NO5 — CID 46992000

IUPACmethyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESC=C(C)COc1c(CN2C[C@H](O)C[C@H]2C(=O)OC)cccc1OC
InChIInChI=1S/C18H25NO5/c1-12(2)11-24-17-13(6-5-7-16(17)22-3)9-19-10-14(20)8-15(19)18(21)23-4/h5-7,14-15,20H,1,8-11H2,2-4H3/t14-,15+/m1/s1
InChIKeyFDJFFEQUGOQIQW-CABCVRRESA-N
MW335.40 g/mol
LogP1.76
Rot. Bonds7

About methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 46992000) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID46992000
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESC=C(C)COc1c(CN2C[C@H](O)C[C@H]2C(=O)OC)cccc1OC
InChIInChI=1S/C18H25NO5/c1-12(2)11-24-17-13(6-5-7-16(17)22-3)9-19-10-14(20)8-15(19)18(21)23-4/h5-7,14-15,20H,1,8-11H2,2-4H3/t14-,15+/m1/s1
InChIKeyFDJFFEQUGOQIQW-CABCVRRESA-N
XLogP1.76
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate
CID 50966992
methyl (2R,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99858645
methyl (2R,4R)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99824076
methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 97159593
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
N-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847985
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
methyl 4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 112632824
methyl (2S,4S)-1-(2-chloroprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylate
CID 71850543
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate (CID 46992000) is methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate is C=C(C)COc1c(CN2C[C@H](O)C[C@H]2C(=O)OC)cccc1OC.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is FDJFFEQUGOQIQW-CABCVRRESA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(2)11-24-17-13(6-5-7-16(17)22-3)9-19-10-14(20)8-15(19)18(21)23-4/h5-7,14-15,20H,1,8-11H2,2-4H3/t14-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46992000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).