4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

C19H30FN3O7S — CID 166708962

IUPAC4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCCOC(=O)c1c(F)c(N(S(=O)O)C2(CO)CCN(C(=O)OC(C)(C)C)CC2)cn1C
InChIInChI=1S/C19H30FN3O7S/c1-6-29-16(25)15-14(20)13(11-21(15)5)23(31(27)28)19(12-24)7-9-22(10-8-19)17(26)30-18(2,3)4/h11,24H,6-10,12H2,1-5H3,(H,27,28)
InChIKeyMZJYQIMIQBEAFW-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.05
Rot. Bonds6

About 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (PubChem CID 166708962) has the molecular formula C19H30FN3O7S and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.

Molecular Properties

Compound Name4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
PubChem CID166708962
Molecular FormulaC19H30FN3O7S
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCCOC(=O)c1c(F)c(N(S(=O)O)C2(CO)CCN(C(=O)OC(C)(C)C)CC2)cn1C
InChIInChI=1S/C19H30FN3O7S/c1-6-29-16(25)15-14(20)13(11-21(15)5)23(31(27)28)19(12-24)7-9-22(10-8-19)17(26)30-18(2,3)4/h11,24H,6-10,12H2,1-5H3,(H,27,28)
InChIKeyMZJYQIMIQBEAFW-UHFFFAOYSA-N
XLogP2.05
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 155194335
1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane
CID 142950861
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
4-[(3,5-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074210
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The IUPAC name of 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (CID 166708962) is 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.
What is the SMILES notation for 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The canonical SMILES for 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is CCOC(=O)c1c(F)c(N(S(=O)O)C2(CO)CCN(C(=O)OC(C)(C)C)CC2)cn1C.
What is the InChIKey of 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The InChIKey is MZJYQIMIQBEAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O7S/c1-6-29-16(25)15-14(20)13(11-21(15)5)23(31(27)28)19(12-24)7-9-22(10-8-19)17(26)30-18(2,3)4/h11,24H,6-10,12H2,1-5H3,(H,27,28).
What are the key properties of 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine has a molecular weight of 463.53 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is sourced from PubChem (CID 166708962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).