tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate

C32H43NO6 — CID 11364671

IUPACtert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1COC[C@@H]1[C@@]1(C(=O)OC(C)(C)C)COC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H43NO6/c1-30(2,3)38-28(34)25-19-36-20-26(25)32(29(35)39-31(4,5)6)22-37-21-27(32)33(17-23-13-9-7-10-14-23)18-24-15-11-8-12-16-24/h7-16,25-27H,17-22H2,1-6H3/t25-,26-,27-,32-/m0/s1
InChIKeyXTWQPPPRHUAKRA-UCDUTVGFSA-N
MW537.70 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate

tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate (PubChem CID 11364671) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
PubChem CID11364671
Molecular FormulaC32H43NO6
Molecular Weight537.70 g/mol
Exact Mass537.31
IUPAC Nametert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1COC[C@@H]1[C@@]1(C(=O)OC(C)(C)C)COC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H43NO6/c1-30(2,3)38-28(34)25-19-36-20-26(25)32(29(35)39-31(4,5)6)22-37-21-27(32)33(17-23-13-9-7-10-14-23)18-24-15-11-8-12-16-24/h7-16,25-27H,17-22H2,1-6H3/t25-,26-,27-,32-/m0/s1
InChIKeyXTWQPPPRHUAKRA-UCDUTVGFSA-N
XLogP5.02
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate (CID 11364671) is tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate is CC(C)(C)OC(=O)[C@H]1COC[C@@H]1[C@@]1(C(=O)OC(C)(C)C)COC[C@@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate?
The InChIKey is XTWQPPPRHUAKRA-UCDUTVGFSA-N. The full InChI is InChI=1S/C32H43NO6/c1-30(2,3)38-28(34)25-19-36-20-26(25)32(29(35)39-31(4,5)6)22-37-21-27(32)33(17-23-13-9-7-10-14-23)18-24-15-11-8-12-16-24/h7-16,25-27H,17-22H2,1-6H3/t25-,26-,27-,32-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate?
tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate is sourced from PubChem (CID 11364671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).