methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate

C21H28FN3O4 — CID 166533023

IUPACmethyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)C1
InChIInChI=1S/C21H28FN3O4/c1-12(2)18(19-13(3)16-10-14(22)7-8-17(16)29-19)24-20(26)23-15-6-5-9-25(11-15)21(27)28-4/h7-8,10,12,15,18H,5-6,9,11H2,1-4H3,(H2,23,24,26)/t15?,18-/m0/s1
InChIKeyBHHNLOPAQYZDDV-PKHIMPSTSA-N
MW405.47 g/mol
LogP4.11
Rot. Bonds4

About methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate

methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 166533023) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID166533023
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Namemethyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)C1
InChIInChI=1S/C21H28FN3O4/c1-12(2)18(19-13(3)16-10-14(22)7-8-17(16)29-19)24-20(26)23-15-6-5-9-25(11-15)21(27)28-4/h7-8,10,12,15,18H,5-6,9,11H2,1-4H3,(H2,23,24,26)/t15?,18-/m0/s1
InChIKeyBHHNLOPAQYZDDV-PKHIMPSTSA-N
XLogP4.11
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide
CID 175566648
1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 166532072
1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 167238931
1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea
CID 176854087
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 86880113
N-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]azetidine-1-carboxamide
CID 95333207
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
CID 166532052
1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 166531915
1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(methylamino)pyrimidin-5-yl]urea
CID 166532792
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-imidazo[1,2-a]pyrimidin-6-ylurea
CID 166531972
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
CID 170776391
1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
CID 170776461

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate (CID 166533023) is methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate is COC(=O)N1CCCC(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)C1.
What is the InChIKey of methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is BHHNLOPAQYZDDV-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-12(2)18(19-13(3)16-10-14(22)7-8-17(16)29-19)24-20(26)23-15-6-5-9-25(11-15)21(27)28-4/h7-8,10,12,15,18H,5-6,9,11H2,1-4H3,(H2,23,24,26)/t15?,18-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate?
methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 166533023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).