methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate

C21H28F2N2O5 — CID 17481178

IUPACmethyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN(Cc2ccc(OC(F)F)c(OC)c2)C2CC2)CC1
InChIInChI=1S/C21H28F2N2O5/c1-28-18-11-14(3-6-17(18)30-21(22)23)12-25(16-4-5-16)13-19(26)24-9-7-15(8-10-24)20(27)29-2/h3,6,11,15-16,21H,4-5,7-10,12-13H2,1-2H3
InChIKeyXBMKVDXUHUHJBH-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.67
Rot. Bonds9

About methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate

methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate (PubChem CID 17481178) has the molecular formula C21H28F2N2O5 and a molecular weight of 426.46 g/mol. Its IUPAC name is methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate
PubChem CID17481178
Molecular FormulaC21H28F2N2O5
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC Namemethyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN(Cc2ccc(OC(F)F)c(OC)c2)C2CC2)CC1
InChIInChI=1S/C21H28F2N2O5/c1-28-18-11-14(3-6-17(18)30-21(22)23)12-25(16-4-5-16)13-19(26)24-9-7-15(8-10-24)20(27)29-2/h3,6,11,15-16,21H,4-5,7-10,12-13H2,1-2H3
InChIKeyXBMKVDXUHUHJBH-UHFFFAOYSA-N
XLogP2.67
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]-N-(4-fluorophenyl)acetamide
CID 26379534
1-N-cyclopropyl-1-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropane-1,2-diamine;hydrochloride
CID 120847888
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 35378219
1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone
CID 134007217
methyl 4-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]sulfamoyl]benzoate
CID 26540361
methyl 1-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55327517
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine;hydrochloride
CID 119929823
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine
CID 112842490
N-cyclopropyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxy-4-methylbenzamide
CID 18169209
N-cyclopropyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 18169198
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate (CID 17481178) is methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CN(Cc2ccc(OC(F)F)c(OC)c2)C2CC2)CC1.
What is the InChIKey of methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate?
The InChIKey is XBMKVDXUHUHJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O5/c1-28-18-11-14(3-6-17(18)30-21(22)23)12-25(16-4-5-16)13-19(26)24-9-7-15(8-10-24)20(27)29-2/h3,6,11,15-16,21H,4-5,7-10,12-13H2,1-2H3.
What are the key properties of methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate has a molecular weight of 426.46 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 17481178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).