tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate

C16H25NO3 — CID 177018584

IUPACtert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC2=C(CC=C2CO)C1
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(19)17(4)13-7-8-14-11(9-13)5-6-12(14)10-18/h6,13,18H,5,7-10H2,1-4H3
InChIKeyGBGXLQPNUXHMPG-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate

tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate (PubChem CID 177018584) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate
PubChem CID177018584
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC2=C(CC=C2CO)C1
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(19)17(4)13-7-8-14-11(9-13)5-6-12(14)10-18/h6,13,18H,5,7-10H2,1-4H3
InChIKeyGBGXLQPNUXHMPG-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992974
tert-butyl 4-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164138949
tert-butyl (3R,7aS)-3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
CID 101221781
Tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
CID 130003514
Tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 139023964
tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142992975

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate (CID 177018584) is tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC2=C(CC=C2CO)C1.
What is the InChIKey of tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate?
The InChIKey is GBGXLQPNUXHMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)20-15(19)17(4)13-7-8-14-11(9-13)5-6-12(14)10-18/h6,13,18H,5,7-10H2,1-4H3.
What are the key properties of tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate?
tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate has a molecular weight of 279.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate is sourced from PubChem (CID 177018584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).