tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate

C15H21N3O4 — CID 169468109

IUPACtert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
SMILESCNc1ccc(C=CCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-9-5-6-11-7-8-12(16-4)13(10-11)18(20)21/h5-8,10,16H,9H2,1-4H3,(H,17,19)
InChIKeyJRSXHGMSSGBLDT-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate

tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate (PubChem CID 169468109) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
PubChem CID169468109
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nametert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
SMILESCNc1ccc(C=CCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-9-5-6-11-7-8-12(16-4)13(10-11)18(20)21/h5-8,10,16H,9H2,1-4H3,(H,17,19)
InChIKeyJRSXHGMSSGBLDT-UHFFFAOYSA-N
XLogP3.17
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
CID 154942348
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate (CID 169468109) is tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate is CNc1ccc(C=CCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate?
The InChIKey is JRSXHGMSSGBLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-9-5-6-11-7-8-12(16-4)13(10-11)18(20)21/h5-8,10,16H,9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate has a molecular weight of 307.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169468109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).