tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate

C22H38N2O5 — CID 143275693

IUPACtert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate
SMILESCOCCC1C=CC(OCC(O)CNC2CCN(C(=O)OC(C)(C)C)CC2)=CC1
InChIInChI=1S/C22H38N2O5/c1-22(2,3)29-21(26)24-12-9-18(10-13-24)23-15-19(25)16-28-20-7-5-17(6-8-20)11-14-27-4/h5,7-8,17-19,23,25H,6,9-16H2,1-4H3
InChIKeyQUTDSAPIFZCURQ-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.85
Rot. Bonds9

About tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate (PubChem CID 143275693) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate
PubChem CID143275693
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Nametert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate
SMILESCOCCC1C=CC(OCC(O)CNC2CCN(C(=O)OC(C)(C)C)CC2)=CC1
InChIInChI=1S/C22H38N2O5/c1-22(2,3)29-21(26)24-12-9-18(10-13-24)23-15-19(25)16-28-20-7-5-17(6-8-20)11-14-27-4/h5,7-8,17-19,23,25H,6,9-16H2,1-4H3
InChIKeyQUTDSAPIFZCURQ-UHFFFAOYSA-N
XLogP2.85
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916
tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl 4-[(2-cyclopentyl-2-hydroxyethyl)amino]piperidine-1-carboxylate
CID 111755633
tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate
CID 103982646
tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate
CID 106172140
tert-butyl 4-[1-(cyclohexylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 69113828
1-(cyclopropylamino)-3-methoxypropan-2-ol
CID 21034992
tert-butyl 4-(4-hydroxypentylamino)piperidine-1-carboxylate
CID 107267903
tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate
CID 142926902
tert-butyl 4-[(4-ethoxy-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 58742047
tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 163967221
tert-butyl 4-[[2-(aminomethyl)-3-methylbutyl]amino]piperidine-1-carboxylate
CID 107442932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate (CID 143275693) is tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate is COCCC1C=CC(OCC(O)CNC2CCN(C(=O)OC(C)(C)C)CC2)=CC1.
What is the InChIKey of tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate?
The InChIKey is QUTDSAPIFZCURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-22(2,3)29-21(26)24-12-9-18(10-13-24)23-15-19(25)16-28-20-7-5-17(6-8-20)11-14-27-4/h5,7-8,17-19,23,25H,6,9-16H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-hydroxy-3-[4-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]oxypropyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 143275693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).