tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate

C15H21N3O4 — CID 169468106

IUPACtert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate
SMILESCc1cc([N+](=O)[O-])cc(C=CCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C15H21N3O4/c1-10-8-12(18(20)21)9-11(13(10)16)6-5-7-17-14(19)22-15(2,3)4/h5-6,8-9H,7,16H2,1-4H3,(H,17,19)
InChIKeyQDINKWYOCBBTOC-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169468106) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169468106
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nametert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate
SMILESCc1cc([N+](=O)[O-])cc(C=CCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C15H21N3O4/c1-10-8-12(18(20)21)9-11(13(10)16)6-5-7-17-14(19)22-15(2,3)4/h5-6,8-9H,7,16H2,1-4H3,(H,17,19)
InChIKeyQDINKWYOCBBTOC-UHFFFAOYSA-N
XLogP3.02
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-amino-3-fluoro-5-nitrophenyl)prop-2-enyl]acetamide
CID 169466052
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
tert-butyl N-[3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169467613
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428
tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)prop-2-enyl]carbamate
CID 169466995
tert-butyl N-[3-(5-fluoro-2-hydroxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169468695
tert-butyl N-[3-(5-amino-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467247
tert-butyl N-[3-(5-amino-4-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169467144
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
CID 169468109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate (CID 169468106) is tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate is Cc1cc([N+](=O)[O-])cc(C=CCNC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is QDINKWYOCBBTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10-8-12(18(20)21)9-11(13(10)16)6-5-7-17-14(19)22-15(2,3)4/h5-6,8-9H,7,16H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 307.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).