tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C21H33N3O4 — CID 171590867

IUPACtert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CCCN1[C@@H](c1ccn(C3CCCCO3)n1)[C@@H](CO)C2
InChIInChI=1S/C21H33N3O4/c1-20(2,3)28-19(26)21-9-6-10-23(21)18(15(13-21)14-25)16-8-11-24(22-16)17-7-4-5-12-27-17/h8,11,15,17-18,25H,4-7,9-10,12-14H2,1-3H3/t15-,17?,18-,21+/m1/s1
InChIKeyNTGPGWJMJMCXEK-NMVAHXIRSA-N
MW391.51 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 171590867) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID171590867
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CCCN1[C@@H](c1ccn(C3CCCCO3)n1)[C@@H](CO)C2
InChIInChI=1S/C21H33N3O4/c1-20(2,3)28-19(26)21-9-6-10-23(21)18(15(13-21)14-25)16-8-11-24(22-16)17-7-4-5-12-27-17/h8,11,15,17-18,25H,4-7,9-10,12-14H2,1-3H3/t15-,17?,18-,21+/m1/s1
InChIKeyNTGPGWJMJMCXEK-NMVAHXIRSA-N
XLogP2.81
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 171590867) is tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is CC(C)(C)OC(=O)[C@@]12CCCN1[C@@H](c1ccn(C3CCCCO3)n1)[C@@H](CO)C2.
What is the InChIKey of tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is NTGPGWJMJMCXEK-NMVAHXIRSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-20(2,3)28-19(26)21-9-6-10-23(21)18(15(13-21)14-25)16-8-11-24(22-16)17-7-4-5-12-27-17/h8,11,15,17-18,25H,4-7,9-10,12-14H2,1-3H3/t15-,17?,18-,21+/m1/s1.
What are the key properties of tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 171590867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).