tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C18H24N2O3 — CID 122154671

IUPACtert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC#CCN(C)[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C18H24N2O3/c1-6-11-19(5)16-13-9-7-8-10-14(13)20(12-15(16)21)17(22)23-18(2,3)4/h1,7-10,15-16,21H,11-12H2,2-5H3/t15-,16-/m0/s1
InChIKeySNZIDGWMHDFYOD-HOTGVXAUSA-N
MW316.40 g/mol
LogP2.41
Rot. Bonds2

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

tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 122154671) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID122154671
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC#CCN(C)[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C18H24N2O3/c1-6-11-19(5)16-13-9-7-8-10-14(13)20(12-15(16)21)17(22)23-18(2,3)4/h1,7-10,15-16,21H,11-12H2,2-5H3/t15-,16-/m0/s1
InChIKeySNZIDGWMHDFYOD-HOTGVXAUSA-N
XLogP2.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 178194691
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
CID 89073245
tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
CID 155903983
tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
CID 102513493
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate
CID 91331755
tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 11741009
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 122154671) is tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate is C#CCN(C)[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@@H]1O.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is SNZIDGWMHDFYOD-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-6-11-19(5)16-13-9-7-8-10-14(13)20(12-15(16)21)17(22)23-18(2,3)4/h1,7-10,15-16,21H,11-12H2,2-5H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 122154671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).