methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate

C19H27N3O5 — CID 137373308

IUPACmethyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc([N+](=O)[O-])c(N(CC(C)C)C3CCOCC3)cn2)CC1
InChIInChI=1S/C19H27N3O5/c1-13(2)12-21(14-4-8-27-9-5-14)16-11-20-17(10-15(16)22(24)25)19(6-7-19)18(23)26-3/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyWJTVZKHMHCWVBY-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.84
Rot. Bonds7

About methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate

methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 137373308) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate
PubChem CID137373308
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namemethyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc([N+](=O)[O-])c(N(CC(C)C)C3CCOCC3)cn2)CC1
InChIInChI=1S/C19H27N3O5/c1-13(2)12-21(14-4-8-27-9-5-14)16-11-20-17(10-15(16)22(24)25)19(6-7-19)18(23)26-3/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyWJTVZKHMHCWVBY-UHFFFAOYSA-N
XLogP2.84
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate
CID 130331116
methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177284
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
CID 157217063
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
CID 135151898
methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate
CID 137373217
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177057
1-[1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropyl]ethanone
CID 157158321
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone
CID 160963735
1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 155658313

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate (CID 137373308) is methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate is COC(=O)C1(c2cc([N+](=O)[O-])c(N(CC(C)C)C3CCOCC3)cn2)CC1.
What is the InChIKey of methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is WJTVZKHMHCWVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13(2)12-21(14-4-8-27-9-5-14)16-11-20-17(10-15(16)22(24)25)19(6-7-19)18(23)26-3/h10-11,13-14H,4-9,12H2,1-3H3.
What are the key properties of methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate?
methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 137373308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).