methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate

C15H19NO3 — CID 71969468

IUPACmethyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1CC=Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-19-15(18)14-10-13(17)11-16(14)9-5-8-12-6-3-2-4-7-12/h2-8,13-14,17H,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyCTXZNVPPIHOCSP-KBPBESRZSA-N
MW261.32 g/mol
LogP1.31
Rot. Bonds4

About methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate (PubChem CID 71969468) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate
PubChem CID71969468
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1CC=Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-19-15(18)14-10-13(17)11-16(14)9-5-8-12-6-3-2-4-7-12/h2-8,13-14,17H,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyCTXZNVPPIHOCSP-KBPBESRZSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 112632759
methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate
CID 115971436
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
5-[(dimethylamino)methyl]-1-(3-phenylprop-2-enyl)pyrrolidin-3-ol
CID 77111542
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949149
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate (CID 71969468) is methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1CC=Cc1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate?
The InChIKey is CTXZNVPPIHOCSP-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19NO3/c1-19-15(18)14-10-13(17)11-16(14)9-5-8-12-6-3-2-4-7-12/h2-8,13-14,17H,9-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71969468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).