tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate

C23H34N4O4 — CID 154628096

IUPACtert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate
SMILESCC(C)c1cccc(OCc2nc([C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)nn2C)c1
InChIInChI=1S/C23H34N4O4/c1-15(2)16-8-7-9-18(12-16)29-14-20-25-21(26-27(20)6)19-11-10-17(13-30-19)24-22(28)31-23(3,4)5/h7-9,12,15,17,19H,10-11,13-14H2,1-6H3,(H,24,28)/t17-,19+/m1/s1
InChIKeyLASLBLSTBVKXIP-MJGOQNOKSA-N
MW430.55 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate (PubChem CID 154628096) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate
PubChem CID154628096
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate
SMILESCC(C)c1cccc(OCc2nc([C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)nn2C)c1
InChIInChI=1S/C23H34N4O4/c1-15(2)16-8-7-9-18(12-16)29-14-20-25-21(26-27(20)6)19-11-10-17(13-30-19)24-22(28)31-23(3,4)5/h7-9,12,15,17,19H,10-11,13-14H2,1-6H3,(H,24,28)/t17-,19+/m1/s1
InChIKeyLASLBLSTBVKXIP-MJGOQNOKSA-N
XLogP4.26
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate
CID 138484984
tert-butyl 4-fluoro-4-[1-[(3R,6S)-6-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]triazol-4-yl]piperidine-1-carboxylate
CID 142544396
tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate
CID 138481224
N-[[5-[(3-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 62452592
tert-butyl N-[3-(1-phenylpropylamino)cyclopentyl]carbamate
CID 103719879
N-cyclopropyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]acetamide
CID 46446393
tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
2-tert-butyl-5-[(3-propan-2-ylphenoxy)methyl]tetrazole
CID 132970662
tert-butyl N-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]cyclopentyl]carbamate
CID 107862557
tert-butyl N-[1-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate (CID 154628096) is tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate is CC(C)c1cccc(OCc2nc([C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)nn2C)c1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate?
The InChIKey is LASLBLSTBVKXIP-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-15(2)16-8-7-9-18(12-16)29-14-20-25-21(26-27(20)6)19-11-10-17(13-30-19)24-22(28)31-23(3,4)5/h7-9,12,15,17,19H,10-11,13-14H2,1-6H3,(H,24,28)/t17-,19+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate is sourced from PubChem (CID 154628096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).