benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate

C24H28N2O4 — CID 154840415

IUPACbenzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC/C(=C\c1ccccc1)CN(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-18(13-19-9-5-3-6-10-19)15-25(2)23(28)22-14-21(27)16-26(22)24(29)30-17-20-11-7-4-8-12-20/h3-13,21-22,27H,14-17H2,1-2H3/b18-13+/t21-,22+/m1/s1
InChIKeyBDCGWAOHANXNGG-BFPURBSMSA-N
MW408.50 g/mol
LogP3.32
Rot. Bonds6

About benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 154840415) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID154840415
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namebenzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC/C(=C\c1ccccc1)CN(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-18(13-19-9-5-3-6-10-19)15-25(2)23(28)22-14-21(27)16-26(22)24(29)30-17-20-11-7-4-8-12-20/h3-13,21-22,27H,14-17H2,1-2H3/b18-13+/t21-,22+/m1/s1
InChIKeyBDCGWAOHANXNGG-BFPURBSMSA-N
XLogP3.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate (CID 154840415) is benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate is C/C(=C\c1ccccc1)CN(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BDCGWAOHANXNGG-BFPURBSMSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-18(13-19-9-5-3-6-10-19)15-25(2)23(28)22-14-21(27)16-26(22)24(29)30-17-20-11-7-4-8-12-20/h3-13,21-22,27H,14-17H2,1-2H3/b18-13+/t21-,22+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154840415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).