tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate

C23H39NO4 — CID 58972210

IUPACtert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CCC(C)(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H39NO4/c1-6-7-8-9-10-17-27-20-13-11-19(12-14-20)15-16-23(5,18-25)24-21(26)28-22(2,3)4/h11-14,25H,6-10,15-18H2,1-5H3,(H,24,26)
InChIKeyNIXRTURDUYSHSR-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.24
Rot. Bonds12

About tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate

tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate (PubChem CID 58972210) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
PubChem CID58972210
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Nametert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CCC(C)(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H39NO4/c1-6-7-8-9-10-17-27-20-13-11-19(12-14-20)15-16-23(5,18-25)24-21(26)28-22(2,3)4/h11-14,25H,6-10,15-18H2,1-5H3,(H,24,26)
InChIKeyNIXRTURDUYSHSR-UHFFFAOYSA-N
XLogP5.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate
CID 68583507
tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
CID 86606738
(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 58897682
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 152764439
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate (CID 58972210) is tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate is CCCCCCCOc1ccc(CCC(C)(CO)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate?
The InChIKey is NIXRTURDUYSHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-6-7-8-9-10-17-27-20-13-11-19(12-14-20)15-16-23(5,18-25)24-21(26)28-22(2,3)4/h11-14,25H,6-10,15-18H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate?
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate has a molecular weight of 393.57 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 58972210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).