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

C16H25N3O3 — CID 170564988

IUPACtert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CCCN1[C@H](c1ccn[nH]1)[C@H](CO)C2
InChIInChI=1S/C16H25N3O3/c1-15(2,3)22-14(21)16-6-4-8-19(16)13(11(9-16)10-20)12-5-7-17-18-12/h5,7,11,13,20H,4,6,8-10H2,1-3H3,(H,17,18)/t11-,13-,16-/m0/s1
InChIKeyRPKLBPSIOGZHFB-RBOXIYTFSA-N
MW307.39 g/mol
LogP1.64
Rot. Bonds3

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

tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 170564988) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID170564988
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CCCN1[C@H](c1ccn[nH]1)[C@H](CO)C2
InChIInChI=1S/C16H25N3O3/c1-15(2,3)22-14(21)16-6-4-8-19(16)13(11(9-16)10-20)12-5-7-17-18-12/h5,7,11,13,20H,4,6,8-10H2,1-3H3,(H,17,18)/t11-,13-,16-/m0/s1
InChIKeyRPKLBPSIOGZHFB-RBOXIYTFSA-N
XLogP1.64
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 170564988) is tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is CC(C)(C)OC(=O)[C@@]12CCCN1[C@H](c1ccn[nH]1)[C@H](CO)C2.
What is the InChIKey of tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is RPKLBPSIOGZHFB-RBOXIYTFSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-15(2,3)22-14(21)16-6-4-8-19(16)13(11(9-16)10-20)12-5-7-17-18-12/h5,7,11,13,20H,4,6,8-10H2,1-3H3,(H,17,18)/t11-,13-,16-/m0/s1.
What are the key properties of tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 170564988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).