tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate

C20H41NO3 — CID 142859030

IUPACtert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate
SMILESCC(C)(C)CC(CCNC(=O)OC(C)(C)C)C(C)(C)CC(C)(C)O
InChIInChI=1S/C20H41NO3/c1-17(2,3)13-15(19(7,8)14-20(9,10)23)11-12-21-16(22)24-18(4,5)6/h15,23H,11-14H2,1-10H3,(H,21,22)
InChIKeyBRROBCMQPPLLJG-UHFFFAOYSA-N
MW343.55 g/mol
LogP5.14
Rot. Bonds7

About tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate

tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate (PubChem CID 142859030) has the molecular formula C20H41NO3 and a molecular weight of 343.55 g/mol. Its IUPAC name is tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate
PubChem CID142859030
Molecular FormulaC20H41NO3
Molecular Weight343.55 g/mol
Exact Mass343.31
IUPAC Nametert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate
SMILESCC(C)(C)CC(CCNC(=O)OC(C)(C)C)C(C)(C)CC(C)(C)O
InChIInChI=1S/C20H41NO3/c1-17(2,3)13-15(19(7,8)14-20(9,10)23)11-12-21-16(22)24-18(4,5)6/h15,23H,11-14H2,1-10H3,(H,21,22)
InChIKeyBRROBCMQPPLLJG-UHFFFAOYSA-N
XLogP5.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate (CID 142859030) is tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate is CC(C)(C)CC(CCNC(=O)OC(C)(C)C)C(C)(C)CC(C)(C)O.
What is the InChIKey of tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate?
The InChIKey is BRROBCMQPPLLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO3/c1-17(2,3)13-15(19(7,8)14-20(9,10)23)11-12-21-16(22)24-18(4,5)6/h15,23H,11-14H2,1-10H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate?
tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate has a molecular weight of 343.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,2-dimethylpropyl)-6-hydroxy-4,4,6-trimethylheptyl]carbamate is sourced from PubChem (CID 142859030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).