methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate

C16H22N2O4 — CID 117272471

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)C1c2ccccc2NCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-12-9-17-11-8-6-5-7-10(11)13(12)14(19)21-4/h5-8,12-13,17H,9H2,1-4H3,(H,18,20)
InChIKeyIKUZUDYZQNAXOW-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.26
Rot. Bonds2

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate (PubChem CID 117272471) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
PubChem CID117272471
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)C1c2ccccc2NCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-12-9-17-11-8-6-5-7-10(11)13(12)14(19)21-4/h5-8,12-13,17H,9H2,1-4H3,(H,18,20)
InChIKeyIKUZUDYZQNAXOW-UHFFFAOYSA-N
XLogP2.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[(3S)-2,3-dihydro-1H-indol-3-yl]ethyl]carbamate
CID 40546938
methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
tert-butyl N-[[(3S,4R)-4-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl]methyl]carbamate
CID 95241558
tert-butyl N-[(4-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
CID 54593034
tert-butyl N-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 178015225
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[2-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 84815022
tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 124603961
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate (CID 117272471) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate is COC(=O)C1c2ccccc2NCC1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The InChIKey is IKUZUDYZQNAXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-12-9-17-11-8-6-5-7-10(11)13(12)14(19)21-4/h5-8,12-13,17H,9H2,1-4H3,(H,18,20).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinoline-4-carboxylate is sourced from PubChem (CID 117272471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).