tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C23H28N2O5 — CID 178194691

IUPACtert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCN(C(=O)OCc1ccccc1)[C@@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-14-19(26)20(17-12-8-9-13-18(17)25)24(4)21(27)29-15-16-10-6-5-7-11-16/h5-13,19-20,26H,14-15H2,1-4H3/t19-,20-/m1/s1
InChIKeyIJSOXFWBDPMRAS-WOJBJXKFSA-N
MW412.49 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 178194691) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID178194691
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCN(C(=O)OCc1ccccc1)[C@@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-14-19(26)20(17-12-8-9-13-18(17)25)24(4)21(27)29-15-16-10-6-5-7-11-16/h5-13,19-20,26H,14-15H2,1-4H3/t19-,20-/m1/s1
InChIKeyIJSOXFWBDPMRAS-WOJBJXKFSA-N
XLogP4.11
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122154671
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate
CID 97110906
tert-butyl 5-[methyl(phenylmethoxycarbonyl)amino]-2-morpholin-4-yl-6-oxo-4,5-dihydropyrimidine-3-carboxylate
CID 101235473
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 10906312
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 178194691) is tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate is CN(C(=O)OCc1ccccc1)[C@@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IJSOXFWBDPMRAS-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-14-19(26)20(17-12-8-9-13-18(17)25)24(4)21(27)29-15-16-10-6-5-7-11-16/h5-13,19-20,26H,14-15H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 178194691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).