ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate

C17H23F2N3O3 — CID 51728637

IUPACethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)N[C@@H](C)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H23F2N3O3/c1-3-25-17(24)22-8-6-13(7-9-22)21-16(23)20-11(2)12-4-5-14(18)15(19)10-12/h4-5,10-11,13H,3,6-9H2,1-2H3,(H2,20,21,23)/t11-/m0/s1
InChIKeyKGIKHRCIBGZJCM-NSHDSACASA-N
MW355.39 g/mol
LogP2.95
Rot. Bonds4

About ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate

ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 51728637) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID51728637
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Nameethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)N[C@@H](C)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H23F2N3O3/c1-3-25-17(24)22-8-6-13(7-9-22)21-16(23)20-11(2)12-4-5-14(18)15(19)10-12/h4-5,10-11,13H,3,6-9H2,1-2H3,(H2,20,21,23)/t11-/m0/s1
InChIKeyKGIKHRCIBGZJCM-NSHDSACASA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[1-(3-chlorophenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 55457285
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 48955301
2-[4-[1-(3,4-difluorophenyl)ethylcarbamoylamino]piperidin-1-yl]-N,N-dimethylacetamide
CID 136524638
ethyl 4-[[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]amino]piperidine-1-carboxylate
CID 110297431
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816
3-(cyclohexylcarbamoylamino)-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 18146670
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 71924034
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
ethyl 4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 51082659
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1-cyclopentylpiperidin-4-yl)urea
CID 126774275
ethyl 4-[1-(4-iodophenyl)ethylamino]piperidine-1-carboxylate
CID 43766193
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate (CID 51728637) is ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)N[C@@H](C)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is KGIKHRCIBGZJCM-NSHDSACASA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-3-25-17(24)22-8-6-13(7-9-22)21-16(23)20-11(2)12-4-5-14(18)15(19)10-12/h4-5,10-11,13H,3,6-9H2,1-2H3,(H2,20,21,23)/t11-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate?
ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 51728637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).