tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate

C27H32N2O7 — CID 58982554

IUPACtert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C27H32N2O7/c1-27(2,3)36-26(32)29-16-20(34-19-12-8-5-9-13-19)14-22(29)24(31)28-21-15-23(30)35-25(21)33-17-18-10-6-4-7-11-18/h4-13,20-22,25H,14-17H2,1-3H3,(H,28,31)/t20-,21+,22+,25?/m1/s1
InChIKeyNNJMTZGORRAESH-UIRGVMFGSA-N
MW496.56 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate (PubChem CID 58982554) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
PubChem CID58982554
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Nametert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C27H32N2O7/c1-27(2,3)36-26(32)29-16-20(34-19-12-8-5-9-13-19)14-22(29)24(31)28-21-15-23(30)35-25(21)33-17-18-10-6-4-7-11-18/h4-13,20-22,25H,14-17H2,1-3H3,(H,28,31)/t20-,21+,22+,25?/m1/s1
InChIKeyNNJMTZGORRAESH-UIRGVMFGSA-N
XLogP3.42
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
(2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide
CID 154428997
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl N-[1-oxo-1-[2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)carbamoyl]piperidin-1-yl]propan-2-yl]carbamate
CID 22977789
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 127035480
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
CID 56831487
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate (CID 58982554) is tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The InChIKey is NNJMTZGORRAESH-UIRGVMFGSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-27(2,3)36-26(32)29-16-20(34-19-12-8-5-9-13-19)14-22(29)24(31)28-21-15-23(30)35-25(21)33-17-18-10-6-4-7-11-18/h4-13,20-22,25H,14-17H2,1-3H3,(H,28,31)/t20-,21+,22+,25?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58982554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).