methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate

C15H19NO3 — CID 134856825

IUPACmethyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate
SMILESC=CC1[C@H](O)[C@@H](C(=O)OC)CN1Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-13-14(17)12(15(18)19-2)10-16(13)9-11-7-5-4-6-8-11/h3-8,12-14,17H,1,9-10H2,2H3/t12-,13?,14+/m0/s1
InChIKeyXPWQDUWGFQARAL-SMEJFCCLSA-N
MW261.32 g/mol
LogP1.21
Rot. Bonds4

About methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate

methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate (PubChem CID 134856825) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate
PubChem CID134856825
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate
SMILESC=CC1[C@H](O)[C@@H](C(=O)OC)CN1Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-13-14(17)12(15(18)19-2)10-16(13)9-11-7-5-4-6-8-11/h3-8,12-14,17H,1,9-10H2,2H3/t12-,13?,14+/m0/s1
InChIKeyXPWQDUWGFQARAL-SMEJFCCLSA-N
XLogP1.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 563051
Preubetain C
CID 145975733
(2S,3S,4R)-methyl 1-benzyl-2-ethyl-4-hydroxy-5-(2-oxotetradecylidene)pyrrolidine-3-carboxylate
CID 44412378
(2S,3S,4S)-methyl 1-benzyl-2-ethyl-4-hydroxy-5-(2-oxotetradecylidene)pyrrolidine-3-carboxylate
CID 44412379
Methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
CID 11470360
ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 134848585
methyl 2-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]acetate
CID 11736792
(3S)-1-benzyl-3-[(1R)-1-hydroxyethyl]pyrrolidin-2-one
CID 10889408
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
(2R,4S)-1-Benzyl-4-Hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 14116991
(2S,4R)-1-Benzyl-4-hydroxy-pyrrolidine-2-carboxylic acid ethyl ester
CID 23248557
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate (CID 134856825) is methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate is C=CC1[C@H](O)[C@@H](C(=O)OC)CN1Cc1ccccc1.
What is the InChIKey of methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate?
The InChIKey is XPWQDUWGFQARAL-SMEJFCCLSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-13-14(17)12(15(18)19-2)10-16(13)9-11-7-5-4-6-8-11/h3-8,12-14,17H,1,9-10H2,2H3/t12-,13?,14+/m0/s1.
What are the key properties of methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate?
methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-benzyl-5-ethenyl-4-hydroxypyrrolidine-3-carboxylate is sourced from PubChem (CID 134856825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).