tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate

C22H35FN2O2 — CID 97308630

IUPACtert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate
SMILESCCC[C@H](NC1CCN(CCc2ccc(F)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35FN2O2/c1-5-6-20(21(26)27-22(2,3)4)24-19-12-15-25(16-13-19)14-11-17-7-9-18(23)10-8-17/h7-10,19-20,24H,5-6,11-16H2,1-4H3/t20-/m0/s1
InChIKeyFQRSOSOFIZWFIK-FQEVSTJZSA-N
MW378.53 g/mol
LogP3.93
Rot. Bonds8

About tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate

tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate (PubChem CID 97308630) has the molecular formula C22H35FN2O2 and a molecular weight of 378.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate
PubChem CID97308630
Molecular FormulaC22H35FN2O2
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Nametert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate
SMILESCCC[C@H](NC1CCN(CCc2ccc(F)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35FN2O2/c1-5-6-20(21(26)27-22(2,3)4)24-19-12-15-25(16-13-19)14-11-17-7-9-18(23)10-8-17/h7-10,19-20,24H,5-6,11-16H2,1-4H3/t20-/m0/s1
InChIKeyFQRSOSOFIZWFIK-FQEVSTJZSA-N
XLogP3.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate
CID 75458101
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
tert-butyl (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoate
CID 125301503
tert-butyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate
CID 146156902
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
(2R)-2-methyl-N-[1-(2-pyridin-4-ylethyl)piperidin-4-yl]pentanamide
CID 95279933
tert-butyl 2-[[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]amino]hexanoate
CID 75458656
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
CID 14997630
tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
CID 107237024
1-(4-fluorophenyl)-2-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]ethanone
CID 10360079
tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)
CID 145434374

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate (CID 97308630) is tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate is CCC[C@H](NC1CCN(CCc2ccc(F)cc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate?
The InChIKey is FQRSOSOFIZWFIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H35FN2O2/c1-5-6-20(21(26)27-22(2,3)4)24-19-12-15-25(16-13-19)14-11-17-7-9-18(23)10-8-17/h7-10,19-20,24H,5-6,11-16H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate?
tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate has a molecular weight of 378.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate is sourced from PubChem (CID 97308630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).