ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H29F2N3O3 — CID 51962732

IUPACethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](C(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1)C(C)C
InChIInChI=1S/C20H29F2N3O3/c1-4-28-20(27)24-18(13(2)3)19(26)23-15-7-9-25(10-8-15)12-14-5-6-16(21)17(22)11-14/h5-6,11,13,15,18H,4,7-10,12H2,1-3H3,(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeyKYRQFDLCFKHNFG-GOSISDBHSA-N
MW397.47 g/mol
LogP2.82
Rot. Bonds7

About ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 51962732) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID51962732
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Nameethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](C(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1)C(C)C
InChIInChI=1S/C20H29F2N3O3/c1-4-28-20(27)24-18(13(2)3)19(26)23-15-7-9-25(10-8-15)12-14-5-6-16(21)17(22)11-14/h5-6,11,13,15,18H,4,7-10,12H2,1-3H3,(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeyKYRQFDLCFKHNFG-GOSISDBHSA-N
XLogP2.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 51962732) is ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@@H](C(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1)C(C)C.
What is the InChIKey of ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KYRQFDLCFKHNFG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-4-28-20(27)24-18(13(2)3)19(26)23-15-7-9-25(10-8-15)12-14-5-6-16(21)17(22)11-14/h5-6,11,13,15,18H,4,7-10,12H2,1-3H3,(H,23,26)(H,24,27)/t18-/m1/s1.
What are the key properties of ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 397.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 51962732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).