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

C15H20N2O5 — CID 169468181

IUPACtert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
SMILESCOc1ccc(C=CCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-9-5-6-11-7-8-12(21-4)10-13(11)17(19)20/h5-8,10H,9H2,1-4H3,(H,16,18)
InChIKeyAQHIACXYPUIYEU-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.14
Rot. Bonds5

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

tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169468181) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169468181
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nametert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
SMILESCOc1ccc(C=CCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-9-5-6-11-7-8-12(21-4)10-13(11)17(19)20/h5-8,10H,9H2,1-4H3,(H,16,18)
InChIKeyAQHIACXYPUIYEU-UHFFFAOYSA-N
XLogP3.14
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428
2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
CID 169468368
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
CID 169468109
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate
CID 169468106
tert-butyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169467818
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate (CID 169468181) is tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate is COc1ccc(C=CCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is AQHIACXYPUIYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-9-5-6-11-7-8-12(21-4)10-13(11)17(19)20/h5-8,10H,9H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 308.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).