tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane

C19H30ClN4O5P — CID 91318728

IUPACtert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane
SMILESCC.CC(C)(C)OC(=O)NCC(N)COP.O=[N+]([O-])c1cnc2ccccc2c1Cl
InChIInChI=1S/C9H5ClN2O2.C8H19N2O3P.C2H6/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-8(2,3)13-7(11)10-4-6(9)5-12-14;1-2/h1-5H;6H,4-5,9,14H2,1-3H3,(H,10,11);1-2H3
InChIKeyRETGKBBKRLRDTM-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane

tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane (PubChem CID 91318728) has the molecular formula C19H30ClN4O5P and a molecular weight of 460.90 g/mol. Its IUPAC name is tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane.

Molecular Properties

Compound Nametert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane
PubChem CID91318728
Molecular FormulaC19H30ClN4O5P
Molecular Weight460.90 g/mol
Exact Mass460.16
IUPAC Nametert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane
SMILESCC.CC(C)(C)OC(=O)NCC(N)COP.O=[N+]([O-])c1cnc2ccccc2c1Cl
InChIInChI=1S/C9H5ClN2O2.C8H19N2O3P.C2H6/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-8(2,3)13-7(11)10-4-6(9)5-12-14;1-2/h1-5H;6H,4-5,9,14H2,1-3H3,(H,10,11);1-2H3
InChIKeyRETGKBBKRLRDTM-UHFFFAOYSA-N
XLogP4.47
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-nitroquinoline;ethane
CID 90799881
tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate
CID 59704846
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
CID 90805824
tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
CID 118996751
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
CID 58970688
tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
CID 68933218
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate
CID 87214854
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane?
The IUPAC name of tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane (CID 91318728) is tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane.
What is the SMILES notation for tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane?
The canonical SMILES for tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane is CC.CC(C)(C)OC(=O)NCC(N)COP.O=[N+]([O-])c1cnc2ccccc2c1Cl.
What is the InChIKey of tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane?
The InChIKey is RETGKBBKRLRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2.C8H19N2O3P.C2H6/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-8(2,3)13-7(11)10-4-6(9)5-12-14;1-2/h1-5H;6H,4-5,9,14H2,1-3H3,(H,10,11);1-2H3.
What are the key properties of tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane?
tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane has a molecular weight of 460.90 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane is sourced from PubChem (CID 91318728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).