tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate

C22H26ClFN2O4 — CID 86709105

IUPACtert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(Cl)cc2F)cc1
InChIInChI=1S/C22H26ClFN2O4/c1-22(2,3)30-21(27)26-19-13-28-9-8-15(19)12-29-17-6-4-14(5-7-17)20-18(24)10-16(23)11-25-20/h4-7,10-11,15,19H,8-9,12-13H2,1-3H3,(H,26,27)/t15-,19+/m1/s1
InChIKeyNRHKDNOKHFSUMX-BEFAXECRSA-N
MW436.91 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate (PubChem CID 86709105) has the molecular formula C22H26ClFN2O4 and a molecular weight of 436.91 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate
PubChem CID86709105
Molecular FormulaC22H26ClFN2O4
Molecular Weight436.91 g/mol
Exact Mass436.16
IUPAC Nametert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(Cl)cc2F)cc1
InChIInChI=1S/C22H26ClFN2O4/c1-22(2,3)30-21(27)26-19-13-28-9-8-15(19)12-29-17-6-4-14(5-7-17)20-18(24)10-16(23)11-25-20/h4-7,10-11,15,19H,8-9,12-13H2,1-3H3,(H,26,27)/t15-,19+/m1/s1
InChIKeyNRHKDNOKHFSUMX-BEFAXECRSA-N
XLogP4.85
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[4-(3-fluoro-5-hydroxy-2-pyridinyl)phenoxy]methyl]oxan-4-yl]methanesulfonamide
CID 123645223
[(3R,4R)-3-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]carbamic acid
CID 70819480
tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate
CID 86709080
6-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]phenyl]-5-fluoropyridin-3-ol
CID 123317980
N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
CID 70818750
N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide
CID 70818590
tert-butyl N-[(3R,4R)-3-[(5-chloro-1,3-thiazol-2-yl)methylamino]oxan-4-yl]carbamate
CID 167800652
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
[(3R,4S)-4-[[4-(4-chloropyrazol-1-yl)phenoxy]methyl]oxan-3-yl] N-tert-butylcarbamate
CID 123527331
(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine
CID 70818782
tert-butyl N-[2-(3,5-dichloro-2-pyridinyl)cyclopropyl]carbamate
CID 91247310
tert-butyl N-[2-[(5-chloro-2-pyridinyl)methylamino]cyclopentyl]carbamate
CID 86794465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate (CID 86709105) is tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(Cl)cc2F)cc1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate?
The InChIKey is NRHKDNOKHFSUMX-BEFAXECRSA-N. The full InChI is InChI=1S/C22H26ClFN2O4/c1-22(2,3)30-21(27)26-19-13-28-9-8-15(19)12-29-17-6-4-14(5-7-17)20-18(24)10-16(23)11-25-20/h4-7,10-11,15,19H,8-9,12-13H2,1-3H3,(H,26,27)/t15-,19+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate has a molecular weight of 436.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate is sourced from PubChem (CID 86709105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).