tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate

C19H24N4O4 — CID 154079962

IUPACtert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](Nc2c([N+](=O)[O-])cnc3ccccc23)C1
InChIInChI=1S/C19H24N4O4/c1-19(2,3)27-18(24)22-13-9-8-12(10-13)21-17-14-6-4-5-7-15(14)20-11-16(17)23(25)26/h4-7,11-13H,8-10H2,1-3H3,(H,20,21)(H,22,24)/t12-,13+/m0/s1
InChIKeyRCDYZFLXBBCTRF-QWHCGFSZSA-N
MW372.43 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate (PubChem CID 154079962) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
PubChem CID154079962
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nametert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](Nc2c([N+](=O)[O-])cnc3ccccc23)C1
InChIInChI=1S/C19H24N4O4/c1-19(2,3)27-18(24)22-13-9-8-12(10-13)21-17-14-6-4-5-7-15(14)20-11-16(17)23(25)26/h4-7,11-13H,8-10H2,1-3H3,(H,20,21)(H,22,24)/t12-,13+/m0/s1
InChIKeyRCDYZFLXBBCTRF-QWHCGFSZSA-N
XLogP4.00
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine
CID 103964750
N-(1-methylpyrrolidin-3-yl)-3-nitroquinolin-4-amine
CID 103964018
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
CID 90805824
tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601792
N-cyclohex-3-en-1-yl-3-nitroquinolin-4-amine
CID 103964104
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
CID 168826973
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate
CID 141276989

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate (CID 154079962) is tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](Nc2c([N+](=O)[O-])cnc3ccccc23)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate?
The InChIKey is RCDYZFLXBBCTRF-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-19(2,3)27-18(24)22-13-9-8-12(10-13)21-17-14-6-4-5-7-15(14)20-11-16(17)23(25)26/h4-7,11-13H,8-10H2,1-3H3,(H,20,21)(H,22,24)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate?
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate has a molecular weight of 372.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 154079962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).