tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate

C34H42N2O7 — CID 146167188

IUPACtert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)N1C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C34H42N2O7/c1-34(2,3)43-33(39)35-20-19-31(38)36(35)21-30(41-23-27-15-9-5-10-16-27)32(42-24-28-17-11-6-12-18-28)29(37)25-40-22-26-13-7-4-8-14-26/h4-18,29-30,32,37H,19-25H2,1-3H3/t29-,30+,32+/m0/s1
InChIKeyZGSIZZBLZRCMMA-XAGDYJCDSA-N
MW590.72 g/mol
LogP5.12
Rot. Bonds14

About tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate

tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate (PubChem CID 146167188) has the molecular formula C34H42N2O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate
PubChem CID146167188
Molecular FormulaC34H42N2O7
Molecular Weight590.72 g/mol
Exact Mass590.30
IUPAC Nametert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)N1C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C34H42N2O7/c1-34(2,3)43-33(39)35-20-19-31(38)36(35)21-30(41-23-27-15-9-5-10-16-27)32(42-24-28-17-11-6-12-18-28)29(37)25-40-22-26-13-7-4-8-14-26/h4-18,29-30,32,37H,19-25H2,1-3H3/t29-,30+,32+/m0/s1
InChIKeyZGSIZZBLZRCMMA-XAGDYJCDSA-N
XLogP5.12
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate (CID 146167188) is tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)N1C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1.
What is the InChIKey of tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate?
The InChIKey is ZGSIZZBLZRCMMA-XAGDYJCDSA-N. The full InChI is InChI=1S/C34H42N2O7/c1-34(2,3)43-33(39)35-20-19-31(38)36(35)21-30(41-23-27-15-9-5-10-16-27)32(42-24-28-17-11-6-12-18-28)29(37)25-40-22-26-13-7-4-8-14-26/h4-18,29-30,32,37H,19-25H2,1-3H3/t29-,30+,32+/m0/s1.
What are the key properties of tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate?
tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 5.12, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3R,4S)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-3-oxopyrazolidine-1-carboxylate is sourced from PubChem (CID 146167188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).