tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate

C22H26N2O4 — CID 163342101

IUPACtert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-14-13-18(17-11-7-8-12-19(17)24)23-20(25)27-15-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyNJZBNGRRLHNSBK-SFHVURJKSA-N
MW382.46 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 163342101) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID163342101
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-14-13-18(17-11-7-8-12-19(17)24)23-20(25)27-15-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyNJZBNGRRLHNSBK-SFHVURJKSA-N
XLogP4.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl 2-oxo-3-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
CID 162739346
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 163342101) is tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is NJZBNGRRLHNSBK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-14-13-18(17-11-7-8-12-19(17)24)23-20(25)27-15-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 163342101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).