tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate

C18H27NO5 — CID 131738688

IUPACtert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)cc(OCC2CCCCO2)c1
InChIInChI=1S/C18H27NO5/c1-18(2,3)24-17(20)19-13-9-15(21-4)11-16(10-13)23-12-14-7-5-6-8-22-14/h9-11,14H,5-8,12H2,1-4H3,(H,19,20)
InChIKeyROUSYBIWMLDODR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate

tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate (PubChem CID 131738688) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate
PubChem CID131738688
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nametert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)cc(OCC2CCCCO2)c1
InChIInChI=1S/C18H27NO5/c1-18(2,3)24-17(20)19-13-9-15(21-4)11-16(10-13)23-12-14-7-5-6-8-22-14/h9-11,14H,5-8,12H2,1-4H3,(H,19,20)
InChIKeyROUSYBIWMLDODR-UHFFFAOYSA-N
XLogP3.99
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,5-dimethoxyphenyl)oxolane-2-carboxamide
CID 9096652
bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
CID 10941543
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 115785484
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
N-(3-methoxyphenyl)-2-(oxan-2-yl)acetamide
CID 110422002
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 112975611
tert-butyl N-[4-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]phenyl]carbamate
CID 31400679
5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 80739281
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 38476608
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
4-(tert-butylsulfonylamino)-N-[4-(oxan-2-ylmethoxy)phenyl]benzamide
CID 20629092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate (CID 131738688) is tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate is COc1cc(NC(=O)OC(C)(C)C)cc(OCC2CCCCO2)c1.
What is the InChIKey of tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate?
The InChIKey is ROUSYBIWMLDODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-18(2,3)24-17(20)19-13-9-15(21-4)11-16(10-13)23-12-14-7-5-6-8-22-14/h9-11,14H,5-8,12H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate?
tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate is sourced from PubChem (CID 131738688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).