benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate

C23H26N2O4 — CID 59415505

IUPACbenzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(N[C@@H]1CCCc2ccccc21)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c26-18-13-21(25(14-18)23(28)29-15-16-7-2-1-3-8-16)22(27)24-20-12-6-10-17-9-4-5-11-19(17)20/h1-5,7-9,11,18,20-21,26H,6,10,12-15H2,(H,24,27)/t18-,20+,21-/m0/s1
InChIKeyAXSRFRRKGAPGDZ-TYPHKJRUSA-N
MW394.47 g/mol
LogP2.95
Rot. Bonds4

About benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59415505) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59415505
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(N[C@@H]1CCCc2ccccc21)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c26-18-13-21(25(14-18)23(28)29-15-16-7-2-1-3-8-16)22(27)24-20-12-6-10-17-9-4-5-11-19(17)20/h1-5,7-9,11,18,20-21,26H,6,10,12-15H2,(H,24,27)/t18-,20+,21-/m0/s1
InChIKeyAXSRFRRKGAPGDZ-TYPHKJRUSA-N
XLogP2.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 70927247
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
CID 59415581
benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 143123443
[1-[[1-cyclohexyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
CID 134279497
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
(3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118293654
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59415505) is benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AXSRFRRKGAPGDZ-TYPHKJRUSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-18-13-21(25(14-18)23(28)29-15-16-7-2-1-3-8-16)22(27)24-20-12-6-10-17-9-4-5-11-19(17)20/h1-5,7-9,11,18,20-21,26H,6,10,12-15H2,(H,24,27)/t18-,20+,21-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59415505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).