tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate

C21H28ClN3O4 — CID 162726270

IUPACtert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2Cl)CC1
InChIInChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)25-10-8-13(9-11-25)15-5-4-14(12-16(15)22)23-17-6-7-18(26)24-19(17)27/h4-5,12-13,17,23H,6-11H2,1-3H3,(H,24,26,27)
InChIKeyCNDSZIUEPLHAFZ-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 162726270) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
PubChem CID162726270
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Nametert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2Cl)CC1
InChIInChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)25-10-8-13(9-11-25)15-5-4-14(12-16(15)22)23-17-6-7-18(26)24-19(17)27/h4-5,12-13,17,23H,6-11H2,1-3H3,(H,24,26,27)
InChIKeyCNDSZIUEPLHAFZ-UHFFFAOYSA-N
XLogP3.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
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-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167463168
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 (3R,4R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate
CID 166168460
tert-butyl 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 172591640
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-3-fluoro-2-pyridinyl]piperidine-1-carboxylate
CID 174216398
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146523656
O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate
CID 177363967
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate (CID 162726270) is tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is CNDSZIUEPLHAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)25-10-8-13(9-11-25)15-5-4-14(12-16(15)22)23-17-6-7-18(26)24-19(17)27/h4-5,12-13,17,23H,6-11H2,1-3H3,(H,24,26,27).
What are the key properties of tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 162726270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).