tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

C26H39N3O5 — CID 10479997

IUPACtert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C26H39N3O5/c1-25(2,3)27-22(30)21-17-29(24(32)34-26(4,5)6)13-12-28(21)16-20-15-19(23(31)33-20)14-18-10-8-7-9-11-18/h7-11,19-21H,12-17H2,1-6H3,(H,27,30)/t19-,20+,21+/m1/s1
InChIKeyWPCHBARREYWLDN-HKBOAZHASA-N
MW473.61 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (PubChem CID 10479997) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
PubChem CID10479997
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nametert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C26H39N3O5/c1-25(2,3)27-22(30)21-17-29(24(32)34-26(4,5)6)13-12-28(21)16-20-15-19(23(31)33-20)14-18-10-8-7-9-11-18/h7-11,19-21H,12-17H2,1-6H3,(H,27,30)/t19-,20+,21+/m1/s1
InChIKeyWPCHBARREYWLDN-HKBOAZHASA-N
XLogP3.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
(3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one
CID 100958483
tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665370
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556
tert-butyl (3R)-4-acetyl-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10806125
2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073111
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 23121838
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (CID 10479997) is tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is WPCHBARREYWLDN-HKBOAZHASA-N. The full InChI is InChI=1S/C26H39N3O5/c1-25(2,3)27-22(30)21-17-29(24(32)34-26(4,5)6)13-12-28(21)16-20-15-19(23(31)33-20)14-18-10-8-7-9-11-18/h7-11,19-21H,12-17H2,1-6H3,(H,27,30)/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 10479997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).