methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate

C20H26N2O5 — CID 67985208

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate
SMILESCOC(=O)C#CN(Cc1ccc(N2CCOCC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O5/c1-20(2,3)27-19(24)22(10-9-18(23)25-4)15-16-5-7-17(8-6-16)21-11-13-26-14-12-21/h5-8H,11-15H2,1-4H3
InChIKeyXXOADDWORRUMCH-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.39
Rot. Bonds3

About methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate (PubChem CID 67985208) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate
PubChem CID67985208
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate
SMILESCOC(=O)C#CN(Cc1ccc(N2CCOCC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O5/c1-20(2,3)27-19(24)22(10-9-18(23)25-4)15-16-5-7-17(8-6-16)21-11-13-26-14-12-21/h5-8H,11-15H2,1-4H3
InChIKeyXXOADDWORRUMCH-UHFFFAOYSA-N
XLogP2.39
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate with MolForge

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Related Compounds

tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate
CID 24516703
tert-butyl N-[1,2-bis(4-morpholin-4-ylphenyl)ethyl]carbamate
CID 68753649
tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883570
tert-butyl N-methyl-N-(3-methyl-5-morpholin-4-ylphenyl)carbamate;carbon dioxide
CID 162025250
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
N-tert-butyl-3-(4-morpholin-4-ylphenyl)propanamide
CID 110649192
tert-butyl N-[3-(4-morpholin-4-ylanilino)-3-oxopropyl]carbamate
CID 35014792
3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 38949614
tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465442
N-(2,2-dimethylpropyl)-4-morpholin-4-ylbenzamide
CID 110474046
[3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703375
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate (CID 67985208) is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate is COC(=O)C#CN(Cc1ccc(N2CCOCC2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate?
The InChIKey is XXOADDWORRUMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-20(2,3)27-19(24)22(10-9-18(23)25-4)15-16-5-7-17(8-6-16)21-11-13-26-14-12-21/h5-8H,11-15H2,1-4H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate has a molecular weight of 374.44 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(4-morpholin-4-ylphenyl)methyl]amino]prop-2-ynoate is sourced from PubChem (CID 67985208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).