tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate

C17H23NO4 — CID 175402544

IUPACtert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1OCCc2ccc3c(c21)COC3
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(19)18-8-14-15-11(6-7-21-14)4-5-12-9-20-10-13(12)15/h4-5,14H,6-10H2,1-3H3,(H,18,19)
InChIKeyKRRUIPXJZKLMLT-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate

tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate (PubChem CID 175402544) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate
PubChem CID175402544
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1OCCc2ccc3c(c21)COC3
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(19)18-8-14-15-11(6-7-21-14)4-5-12-9-20-10-13(12)15/h4-5,14H,6-10H2,1-3H3,(H,18,19)
InChIKeyKRRUIPXJZKLMLT-UHFFFAOYSA-N
XLogP2.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 165145590
N-methyl-1-[(9S)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine;N-methyl-1-[(9R)-3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-yl]methanamine
CID 167608910
tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137476982
tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
tert-butyl N-[[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137476970
tert-butyl N-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 58242220
tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 161079764
tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate
CID 140841204
tert-butyl N-[(8-fluoro-7-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 134224616
tert-butyl N-[2-[[2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)acetyl]amino]-2-methylpropyl]carbamate
CID 102556388
tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137477360
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate (CID 175402544) is tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate is CC(C)(C)OC(=O)NCC1OCCc2ccc3c(c21)COC3.
What is the InChIKey of tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate?
The InChIKey is KRRUIPXJZKLMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(19)18-8-14-15-11(6-7-21-14)4-5-12-9-20-10-13(12)15/h4-5,14H,6-10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate?
tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate has a molecular weight of 305.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate is sourced from PubChem (CID 175402544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).