(4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate

C19H28N2O4 — CID 70344666

IUPAC(4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate
SMILESCC(C)N(CCC1(C(=O)Oc2ccc([N+](=O)[O-])cc2)CCC1)C(C)C
InChIInChI=1S/C19H28N2O4/c1-14(2)20(15(3)4)13-12-19(10-5-11-19)18(22)25-17-8-6-16(7-9-17)21(23)24/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyDLNOUMOAHAVTJJ-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.18
Rot. Bonds8

About (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate

(4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate (PubChem CID 70344666) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate
PubChem CID70344666
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate
SMILESCC(C)N(CCC1(C(=O)Oc2ccc([N+](=O)[O-])cc2)CCC1)C(C)C
InChIInChI=1S/C19H28N2O4/c1-14(2)20(15(3)4)13-12-19(10-5-11-19)18(22)25-17-8-6-16(7-9-17)21(23)24/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyDLNOUMOAHAVTJJ-UHFFFAOYSA-N
XLogP4.18
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate
CID 23294906
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 10093784
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
CID 129046819
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate (CID 70344666) is (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate is CC(C)N(CCC1(C(=O)Oc2ccc([N+](=O)[O-])cc2)CCC1)C(C)C.
What is the InChIKey of (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate?
The InChIKey is DLNOUMOAHAVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14(2)20(15(3)4)13-12-19(10-5-11-19)18(22)25-17-8-6-16(7-9-17)21(23)24/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate?
(4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-[2-[di(propan-2-yl)amino]ethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 70344666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).