tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate

C22H30FN3O5 — CID 156506261

IUPACtert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N[C@H]3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C22H30FN3O5/c1-21(2,3)31-19(28)13-22(30)8-10-26(11-9-22)17-6-4-14(12-15(17)23)24-16-5-7-18(27)25-20(16)29/h4,6,12,16,24,30H,5,7-11,13H2,1-3H3,(H,25,27,29)/t16-/m0/s1
InChIKeyNZXYSNOPAYAIDT-INIZCTEOSA-N
MW435.50 g/mol
LogP2.11
Rot. Bonds5

About tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156506261) has the molecular formula C22H30FN3O5 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
PubChem CID156506261
Molecular FormulaC22H30FN3O5
Molecular Weight435.50 g/mol
Exact Mass435.22
IUPAC Nametert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N[C@H]3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C22H30FN3O5/c1-21(2,3)31-19(28)13-22(30)8-10-26(11-9-22)17-6-4-14(12-15(17)23)24-16-5-7-18(27)25-20(16)29/h4,6,12,16,24,30H,5,7-11,13H2,1-3H3,(H,25,27,29)/t16-/m0/s1
InChIKeyNZXYSNOPAYAIDT-INIZCTEOSA-N
XLogP2.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 166900506
tert-butyl 2-[1-[5-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetate
CID 156798545
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 177301210
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591958
tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate
CID 171637388
2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 162726394
2-[1-[2-chloro-4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride
CID 156505886
3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 164720173
3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 176706048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate (CID 156506261) is tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N[C@H]3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is NZXYSNOPAYAIDT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30FN3O5/c1-21(2,3)31-19(28)13-22(30)8-10-26(11-9-22)17-6-4-14(12-15(17)23)24-16-5-7-18(27)25-20(16)29/h4,6,12,16,24,30H,5,7-11,13H2,1-3H3,(H,25,27,29)/t16-/m0/s1.
What are the key properties of tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 435.50 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156506261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).