tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C22H36BN3O5 — CID 170810232

IUPACtert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cnn([C@@H]2CCCCO2)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H36BN3O5/c1-20(2,3)29-19(27)24-14-17(23-30-21(4,5)22(6,7)31-23)12-16-13-25-26(15-16)18-10-8-9-11-28-18/h12-13,15,18H,8-11,14H2,1-7H3,(H,24,27)/t18-/m0/s1
InChIKeyRFEKCSLPFTYIMT-SFHVURJKSA-N
MW433.36 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810232) has the molecular formula C22H36BN3O5 and a molecular weight of 433.36 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170810232
Molecular FormulaC22H36BN3O5
Molecular Weight433.36 g/mol
Exact Mass433.27
IUPAC Nametert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cnn([C@@H]2CCCCO2)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H36BN3O5/c1-20(2,3)29-19(27)24-14-17(23-30-21(4,5)22(6,7)31-23)12-16-13-25-26(15-16)18-10-8-9-11-28-18/h12-13,15,18H,8-11,14H2,1-7H3,(H,24,27)/t18-/m0/s1
InChIKeyRFEKCSLPFTYIMT-SFHVURJKSA-N
XLogP4.12
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810232) is tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1cnn([C@@H]2CCCCO2)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is RFEKCSLPFTYIMT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36BN3O5/c1-20(2,3)29-19(27)24-14-17(23-30-21(4,5)22(6,7)31-23)12-16-13-25-26(15-16)18-10-8-9-11-28-18/h12-13,15,18H,8-11,14H2,1-7H3,(H,24,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 433.36 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).