methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate

C15H22N2O6 — CID 174380018

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate
SMILESCOC(=O)C(CC1C=CC([N+](=O)[O-])=CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5,7-8,10,12H,6,9H2,1-4H3,(H,16,19)
InChIKeyOLPCACCYRHWYKW-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.18
Rot. Bonds5

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate (PubChem CID 174380018) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate
PubChem CID174380018
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate
SMILESCOC(=O)C(CC1C=CC([N+](=O)[O-])=CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5,7-8,10,12H,6,9H2,1-4H3,(H,16,19)
InChIKeyOLPCACCYRHWYKW-UHFFFAOYSA-N
XLogP2.18
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate
CID 143601446
methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122592333
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130394575
tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate
CID 126625029
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59201511
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate (CID 174380018) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate is COC(=O)C(CC1C=CC([N+](=O)[O-])=CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate?
The InChIKey is OLPCACCYRHWYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5,7-8,10,12H,6,9H2,1-4H3,(H,16,19).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate has a molecular weight of 326.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate is sourced from PubChem (CID 174380018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).