tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate

C18H25NO4 — CID 155220792

IUPACtert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOc1cccc(C(O)C23CC(NC(=O)OC(C)(C)C)(C2)C3)c1
InChIInChI=1S/C18H25NO4/c1-16(2,3)23-15(21)19-18-9-17(10-18,11-18)14(20)12-6-5-7-13(8-12)22-4/h5-8,14,20H,9-11H2,1-4H3,(H,19,21)
InChIKeyBXSWITSSOZLBKS-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 155220792) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID155220792
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOc1cccc(C(O)C23CC(NC(=O)OC(C)(C)C)(C2)C3)c1
InChIInChI=1S/C18H25NO4/c1-16(2,3)23-15(21)19-18-9-17(10-18,11-18)14(20)12-6-5-7-13(8-12)22-4/h5-8,14,20H,9-11H2,1-4H3,(H,19,21)
InChIKeyBXSWITSSOZLBKS-UHFFFAOYSA-N
XLogP3.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
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tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 155220792) is tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate is COc1cccc(C(O)C23CC(NC(=O)OC(C)(C)C)(C2)C3)c1.
What is the InChIKey of tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is BXSWITSSOZLBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-16(2,3)23-15(21)19-18-9-17(10-18,11-18)14(20)12-6-5-7-13(8-12)22-4/h5-8,14,20H,9-11H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 319.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 155220792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).