tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate

C22H29N5O3 — CID 53468752

IUPACtert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1ncc(Cn2cc(-c3ccccc3)nn2)o1
InChIInChI=1S/C22H29N5O3/c1-6-15(2)19(24-21(28)30-22(3,4)5)20-23-12-17(29-20)13-27-14-18(25-26-27)16-10-8-7-9-11-16/h7-12,14-15,19H,6,13H2,1-5H3,(H,24,28)/t15-,19-/m0/s1
InChIKeyZHBCUYSUDZKYSB-KXBFYZLASA-N
MW411.51 g/mol
LogP4.59
Rot. Bonds7

About tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate

tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate (PubChem CID 53468752) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate
PubChem CID53468752
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Nametert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1ncc(Cn2cc(-c3ccccc3)nn2)o1
InChIInChI=1S/C22H29N5O3/c1-6-15(2)19(24-21(28)30-22(3,4)5)20-23-12-17(29-20)13-27-14-18(25-26-27)16-10-8-7-9-11-16/h7-12,14-15,19H,6,13H2,1-5H3,(H,24,28)/t15-,19-/m0/s1
InChIKeyZHBCUYSUDZKYSB-KXBFYZLASA-N
XLogP4.59
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate
CID 102137466
tert-butyl N-[(1S,2S)-1-[5-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]-2-methylbutyl]carbamate
CID 53467270
tert-butyl N-[(1S,2S)-1-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]-2-methylbutyl]carbamate
CID 53467495
tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate
CID 2771978
tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3762551
tert-butyl N-[(1R,2R)-1-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 51554579
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22694244
tert-butyl N-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethyl]carbamate
CID 170636799
tert-butyl N-[(1R,2S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506775
tert-butyl N-[(2S,3S)-1-[dimethyl(phenyl)silyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10760266
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
methyl 5-methyl-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 15867252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate (CID 53468752) is tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1ncc(Cn2cc(-c3ccccc3)nn2)o1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate?
The InChIKey is ZHBCUYSUDZKYSB-KXBFYZLASA-N. The full InChI is InChI=1S/C22H29N5O3/c1-6-15(2)19(24-21(28)30-22(3,4)5)20-23-12-17(29-20)13-27-14-18(25-26-27)16-10-8-7-9-11-16/h7-12,14-15,19H,6,13H2,1-5H3,(H,24,28)/t15-,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate?
tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate has a molecular weight of 411.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate is sourced from PubChem (CID 53468752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).