methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate

C19H27N3O6 — CID 68898452

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1cnccc1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O6/c1-18(2,3)27-16(24)21-13-8-9-20-11-12(13)10-14(15(23)26-7)22-17(25)28-19(4,5)6/h8-11H,1-7H3,(H,22,25)(H,20,21,24)
InChIKeyFSEKMYVPWAFKAJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate (PubChem CID 68898452) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate
PubChem CID68898452
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1cnccc1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O6/c1-18(2,3)27-16(24)21-13-8-9-20-11-12(13)10-14(15(23)26-7)22-17(25)28-19(4,5)6/h8-11H,1-7H3,(H,22,25)(H,20,21,24)
InChIKeyFSEKMYVPWAFKAJ-UHFFFAOYSA-N
XLogP3.47
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylprop-2-enoate
CID 155404145
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
methyl (Z)-3-(2-methoxy-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 59959760
methyl (Z)-3-(4-methoxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 135255129
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250
tert-butyl N-[3-(2-fluoroethyl)-4-pyridinyl]carbamate
CID 86706800
tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate
CID 171497546
methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate
CID 66938162
tert-butyl N-[3-[(4-methoxybenzoyl)amino]-4-pyridinyl]carbamate
CID 12069537
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
CID 15539053
tert-butyl N-[4-(6-chloropyridazin-3-yl)-3-pyridinyl]carbamate
CID 177188563

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate (CID 68898452) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate is COC(=O)C(=Cc1cnccc1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate?
The InChIKey is FSEKMYVPWAFKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-18(2,3)27-16(24)21-13-8-9-20-11-12(13)10-14(15(23)26-7)22-17(25)28-19(4,5)6/h8-11H,1-7H3,(H,22,25)(H,20,21,24).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 68898452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).