benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

C20H28N2O4 — CID 124592795

IUPACbenzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-14-7-5-6-10-17(14)21-19(24)18-11-16(23)12-22(18)20(25)26-13-15-8-3-2-4-9-15/h2-4,8-9,14,16-18,23H,5-7,10-13H2,1H3,(H,21,24)/t14-,16-,17+,18+/m1/s1
InChIKeyXAVQJASBMDYQRP-BGTYHANMSA-N
MW360.45 g/mol
LogP2.45
Rot. Bonds4

About benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 124592795) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID124592795
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namebenzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-14-7-5-6-10-17(14)21-19(24)18-11-16(23)12-22(18)20(25)26-13-15-8-3-2-4-9-15/h2-4,8-9,14,16-18,23H,5-7,10-13H2,1H3,(H,21,24)/t14-,16-,17+,18+/m1/s1
InChIKeyXAVQJASBMDYQRP-BGTYHANMSA-N
XLogP2.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 563091
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CID 129035263
benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59415505
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
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CID 126475877
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 (2R,5R)-5-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 118193066
benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51032116
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 143123443

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (CID 124592795) is benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XAVQJASBMDYQRP-BGTYHANMSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14-7-5-6-10-17(14)21-19(24)18-11-16(23)12-22(18)20(25)26-13-15-8-3-2-4-9-15/h2-4,8-9,14,16-18,23H,5-7,10-13H2,1H3,(H,21,24)/t14-,16-,17+,18+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124592795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).