tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

C21H34N2O5 — CID 175404228

IUPACtert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(CCNC(=O)C(CC(C)(C)C)NC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C21H34N2O5/c1-20(2,3)13-15(23-19(26)28-21(4,5)6)18(25)22-11-10-14-8-9-17(27-7)16(24)12-14/h8-9,12,15,24H,10-11,13H2,1-7H3,(H,22,25)(H,23,26)
InChIKeyHSBMLMYFGCSLMV-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 175404228) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
PubChem CID175404228
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Nametert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(CCNC(=O)C(CC(C)(C)C)NC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C21H34N2O5/c1-20(2,3)13-15(23-19(26)28-21(4,5)6)18(25)22-11-10-14-8-9-17(27-7)16(24)12-14/h8-9,12,15,24H,10-11,13H2,1-7H3,(H,22,25)(H,23,26)
InChIKeyHSBMLMYFGCSLMV-UHFFFAOYSA-N
XLogP3.39
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18412064
2-(3-hydroxy-4-methoxyphenyl)ethylcarbamic acid
CID 174214574
tert-butyl N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 18711626
2-chloro-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]acetamide
CID 82110100
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
CID 42702912
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
propyl N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbamate
CID 23563491
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 175404228) is tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is COc1ccc(CCNC(=O)C(CC(C)(C)C)NC(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HSBMLMYFGCSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-20(2,3)13-15(23-19(26)28-21(4,5)6)18(25)22-11-10-14-8-9-17(27-7)16(24)12-14/h8-9,12,15,24H,10-11,13H2,1-7H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 394.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 175404228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).