[(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate

C20H26ClN3O4 — CID 123527331

IUPAC[(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1COCC[C@H]1COc1ccc(-n2cc(Cl)cn2)cc1
InChIInChI=1S/C20H26ClN3O4/c1-20(2,3)23-19(25)28-18-13-26-9-8-14(18)12-27-17-6-4-16(5-7-17)24-11-15(21)10-22-24/h4-7,10-11,14,18H,8-9,12-13H2,1-3H3,(H,23,25)/t14-,18-/m0/s1
InChIKeyVARXPBCZWRFPIS-KSSFIOAISA-N
MW407.90 g/mol
LogP3.83
Rot. Bonds5

About [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate

[(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate (PubChem CID 123527331) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate
PubChem CID123527331
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name[(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1COCC[C@H]1COc1ccc(-n2cc(Cl)cn2)cc1
InChIInChI=1S/C20H26ClN3O4/c1-20(2,3)23-19(25)28-18-13-26-9-8-14(18)12-27-17-6-4-16(5-7-17)24-11-15(21)10-22-24/h4-7,10-11,14,18H,8-9,12-13H2,1-3H3,(H,23,25)/t14-,18-/m0/s1
InChIKeyVARXPBCZWRFPIS-KSSFIOAISA-N
XLogP3.83
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate (CID 123527331) is [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1COCC[C@H]1COc1ccc(-n2cc(Cl)cn2)cc1.
What is the InChIKey of [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate?
The InChIKey is VARXPBCZWRFPIS-KSSFIOAISA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-20(2,3)23-19(25)28-18-13-26-9-8-14(18)12-27-17-6-4-16(5-7-17)24-11-15(21)10-22-24/h4-7,10-11,14,18H,8-9,12-13H2,1-3H3,(H,23,25)/t14-,18-/m0/s1.
What are the key properties of [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate?
[(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate has a molecular weight of 407.90 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 123527331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).