methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C16H29FN2O4 — CID 163631907

IUPACmethyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(C(=O)OC(C)(C)C)[C@@H]1C[C@H](C)CN(C(C)F)C1
InChIInChI=1S/C16H29FN2O4/c1-11-7-13(9-18(8-11)12(2)17)19(10-14(20)22-6)15(21)23-16(3,4)5/h11-13H,7-10H2,1-6H3/t11-,12?,13+/m0/s1
InChIKeyHWVMDFRVZKAKPQ-IAMFDIQRSA-N
MW332.42 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 163631907) has the molecular formula C16H29FN2O4 and a molecular weight of 332.42 g/mol. Its IUPAC name is methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID163631907
Molecular FormulaC16H29FN2O4
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Namemethyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(C(=O)OC(C)(C)C)[C@@H]1C[C@H](C)CN(C(C)F)C1
InChIInChI=1S/C16H29FN2O4/c1-11-7-13(9-18(8-11)12(2)17)19(10-14(20)22-6)15(21)23-16(3,4)5/h11-13H,7-10H2,1-6H3/t11-,12?,13+/m0/s1
InChIKeyHWVMDFRVZKAKPQ-IAMFDIQRSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate with MolForge

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Related Compounds

Tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69333223
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 152631521
tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 162510235
Boc-N(Me)Leu-DL-N(Me)Ala(CF3)-OMe
CID 171084892
Tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 175531987
1-O-tert-butyl 3-O-methyl (3S)-4-[(3,3-difluorocyclobutyl)methyl]piperazine-1,3-dicarboxylate
CID 177898461
1-O-tert-butyl 3-O-methyl (3S)-4-[(4,4-difluorocyclohexyl)methyl]piperazine-1,3-dicarboxylate
CID 177898525
1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate
CID 23388612
1-O-tert-butyl 3-O-methyl 4-methyl-6-propan-2-ylpiperazine-1,3-dicarboxylate
CID 23388705
Tert-butyl 4-[(2-methoxy-2-oxoethyl)(methyl)amino]piperidine-1-carboxylate
CID 53338618
1-O-tert-butyl 3-O-methyl 4-(3-methylbutyl)piperazine-1,3-dicarboxylate
CID 53642637
Tert-butyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]piperidine-1-carboxylate
CID 57436999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 163631907) is methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is COC(=O)CN(C(=O)OC(C)(C)C)[C@@H]1C[C@H](C)CN(C(C)F)C1.
What is the InChIKey of methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is HWVMDFRVZKAKPQ-IAMFDIQRSA-N. The full InChI is InChI=1S/C16H29FN2O4/c1-11-7-13(9-18(8-11)12(2)17)19(10-14(20)22-6)15(21)23-16(3,4)5/h11-13H,7-10H2,1-6H3/t11-,12?,13+/m0/s1.
What are the key properties of methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 332.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 163631907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).