tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate

C16H21NO4 — CID 137476982

IUPACtert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1OCCc2c(C=O)cccc21
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-14-13-6-4-5-11(10-18)12(13)7-8-20-14/h4-6,10,14H,7-9H2,1-3H3,(H,17,19)
InChIKeyNTZDWZOPJFXUOJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate

tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate (PubChem CID 137476982) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
PubChem CID137476982
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1OCCc2c(C=O)cccc21
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-14-13-6-4-5-11(10-18)12(13)7-8-20-14/h4-6,10,14H,7-9H2,1-3H3,(H,17,19)
InChIKeyNTZDWZOPJFXUOJ-UHFFFAOYSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 165145590
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-[[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137476970
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-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate
CID 175402544
methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137460155
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate;tert-butyl N-[[(1S)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate;tert-butyl N-[(5-chloro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate;1-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;methane;dihydrochloride
CID 167550598
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 134215152
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 58242220
tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
CID 156905544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate (CID 137476982) is tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1OCCc2c(C=O)cccc21.
What is the InChIKey of tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The InChIKey is NTZDWZOPJFXUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-14-13-6-4-5-11(10-18)12(13)7-8-20-14/h4-6,10,14H,7-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate is sourced from PubChem (CID 137476982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).