chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C18H24ClNO4 — CID 165440362

IUPACchloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCCc2ccc(C(=O)OCCl)cc21
InChIInChI=1S/C18H24ClNO4/c1-18(2,3)24-17(22)20-10-14-6-4-5-12-7-8-13(9-15(12)14)16(21)23-11-19/h7-9,14H,4-6,10-11H2,1-3H3,(H,20,22)
InChIKeySLXULDYHJOHLQJ-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.98
Rot. Bonds4

About chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 165440362) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namechloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID165440362
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Namechloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCCc2ccc(C(=O)OCCl)cc21
InChIInChI=1S/C18H24ClNO4/c1-18(2,3)24-17(22)20-10-14-6-4-5-12-7-8-13(9-15(12)14)16(21)23-11-19/h7-9,14H,4-6,10-11H2,1-3H3,(H,20,22)
InChIKeySLXULDYHJOHLQJ-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 59021765
tert-butyl N-[[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylcarbamoyl)phenyl]methyl]carbamate
CID 46578833
tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 15895279
tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 59021793
methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 146098469
tert-butyl N-[(5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]carbamate
CID 168830518
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate
CID 157348023
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
tert-butyl N-[[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl]methyl]carbamate
CID 46555150
ethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 19386082
tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate
CID 129395434

Frequently Asked Questions

What is the IUPAC name of chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 165440362) is chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CC(C)(C)OC(=O)NCC1CCCc2ccc(C(=O)OCCl)cc21.
What is the InChIKey of chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is SLXULDYHJOHLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-18(2,3)24-17(22)20-10-14-6-4-5-12-7-8-13(9-15(12)14)16(21)23-11-19/h7-9,14H,4-6,10-11H2,1-3H3,(H,20,22).
What are the key properties of chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 165440362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).