tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate

C27H41NO5 — CID 162645123

IUPACtert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C27H41NO5/c1-5-6-7-8-11-18-32-24-15-14-21(22-12-9-10-13-23(22)24)16-17-27(19-29,20-30)28-25(31)33-26(2,3)4/h9-10,12-15,29-30H,5-8,11,16-20H2,1-4H3,(H,28,31)
InChIKeyPXKKJZLTPLCYNH-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.37
Rot. Bonds13

About tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate

tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate (PubChem CID 162645123) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
PubChem CID162645123
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Nametert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C27H41NO5/c1-5-6-7-8-11-18-32-24-15-14-21(22-12-9-10-13-23(22)24)16-17-27(19-29,20-30)28-25(31)33-26(2,3)4/h9-10,12-15,29-30H,5-8,11,16-20H2,1-4H3,(H,28,31)
InChIKeyPXKKJZLTPLCYNH-UHFFFAOYSA-N
XLogP5.37
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 145964668
CID 145964668
CID 162657430
CID 162657430
CID 141409921
CID 141409921
CID 162645684
CID 162645684
CID 162646815
CID 162646815
CID 162656277
CID 162656277
CID 162661268
CID 162661268
CID 162665215
CID 162665215
CID 162668746
CID 162668746
CID 162669550
CID 162669550
CID 22283486
CID 22283486
CID 23078147
CID 23078147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate (CID 162645123) is tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate is CCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The InChIKey is PXKKJZLTPLCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO5/c1-5-6-7-8-11-18-32-24-15-14-21(22-12-9-10-13-23(22)24)16-17-27(19-29,20-30)28-25(31)33-26(2,3)4/h9-10,12-15,29-30H,5-8,11,16-20H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 5.37, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate is sourced from PubChem (CID 162645123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).