tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate

C17H23N3O5 — CID 22868947

IUPACtert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
SMILESCONC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc21
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(23)18-12-9-11-7-5-6-8-13(11)20(15(12)22)10-14(21)19-24-4/h5-8,12H,9-10H2,1-4H3,(H,18,23)(H,19,21)/t12-/m0/s1
InChIKeySLOBUSXGASBIDQ-LBPRGKRZSA-N
MW349.39 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 22868947) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID22868947
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
SMILESCONC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc21
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(23)18-12-9-11-7-5-6-8-13(11)20(15(12)22)10-14(21)19-24-4/h5-8,12H,9-10H2,1-4H3,(H,18,23)(H,19,21)/t12-/m0/s1
InChIKeySLOBUSXGASBIDQ-LBPRGKRZSA-N
XLogP1.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 67664731
tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201756
ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 70379798
tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 13243533
tert-butyl N-[1-methyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate (CID 22868947) is tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate is CONC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc21.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is SLOBUSXGASBIDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,3)25-16(23)18-12-9-11-7-5-6-8-13(11)20(15(12)22)10-14(21)19-24-4/h5-8,12H,9-10H2,1-4H3,(H,18,23)(H,19,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 349.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 22868947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).