tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

C22H26N2O5 — CID 70176092

IUPACtert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-14-16(25)13-19(24)20(26)23-15-9-11-18(12-10-15)28-17-7-5-4-6-8-17/h4-12,16,19,25H,13-14H2,1-3H3,(H,23,26)/t16-,19-/m0/s1
InChIKeyVKGAWNSXXPVODE-LPHOPBHVSA-N
MW398.46 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70176092) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70176092
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-14-16(25)13-19(24)20(26)23-15-9-11-18(12-10-15)28-17-7-5-4-6-8-17/h4-12,16,19,25H,13-14H2,1-3H3,(H,23,26)/t16-,19-/m0/s1
InChIKeyVKGAWNSXXPVODE-LPHOPBHVSA-N
XLogP3.79
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70173048
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59902809
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
phenyl 2-[(4-bromophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 3112485
phenyl (2S,4R)-4-hydroxy-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126189043
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1120674
tert-butyl 2-[(3-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 4537192
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 70176092) is tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VKGAWNSXXPVODE-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-14-16(25)13-19(24)20(26)23-15-9-11-18(12-10-15)28-17-7-5-4-6-8-17/h4-12,16,19,25H,13-14H2,1-3H3,(H,23,26)/t16-,19-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70176092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).