tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate

C24H35N3O6 — CID 67844024

IUPACtert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)CCCCC(=O)NNC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H35N3O6/c1-24(2,3)33-23(31)27-15-13-18(14-16-27)17-9-11-19(12-10-17)22(30)26-25-20(28)7-5-6-8-21(29)32-4/h9-12,18H,5-8,13-16H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyGVZCQASXBXURJH-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 67844024) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID67844024
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Nametert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)CCCCC(=O)NNC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H35N3O6/c1-24(2,3)33-23(31)27-15-13-18(14-16-27)17-9-11-19(12-10-17)22(30)26-25-20(28)7-5-6-8-21(29)32-4/h9-12,18H,5-8,13-16H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyGVZCQASXBXURJH-UHFFFAOYSA-N
XLogP3.30
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844071
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CID 164907724
tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate
CID 22622368
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
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tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
CID 67803080
tert-butyl 4-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602823
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 54088694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate (CID 67844024) is tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate is COC(=O)CCCCC(=O)NNC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is GVZCQASXBXURJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-24(2,3)33-23(31)27-15-13-18(14-16-27)17-9-11-19(12-10-17)22(30)26-25-20(28)7-5-6-8-21(29)32-4/h9-12,18H,5-8,13-16H2,1-4H3,(H,25,28)(H,26,30).
What are the key properties of tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67844024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).