tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine

C37H52Cl2N2O6 — CID 159437456

IUPACtert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(OC3CCCC3)c2)CC1.Clc1ccc(OC2CCNCC2)cc1OC1CCCC1
InChIInChI=1S/C21H30ClNO4.C16H22ClNO2/c1-21(2,3)27-20(24)23-12-10-16(11-13-23)25-17-8-9-18(22)19(14-17)26-15-6-4-5-7-15;17-15-6-5-14(19-13-7-9-18-10-8-13)11-16(15)20-12-3-1-2-4-12/h8-9,14-16H,4-7,10-13H2,1-3H3;5-6,11-13,18H,1-4,7-10H2
InChIKeyLRTHAWWROPNMJI-UHFFFAOYSA-N
MW691.74 g/mol
LogP9.23
Rot. Bonds8

About tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine

tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine (PubChem CID 159437456) has the molecular formula C37H52Cl2N2O6 and a molecular weight of 691.74 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine
PubChem CID159437456
Molecular FormulaC37H52Cl2N2O6
Molecular Weight691.74 g/mol
Exact Mass690.32
IUPAC Nametert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(OC3CCCC3)c2)CC1.Clc1ccc(OC2CCNCC2)cc1OC1CCCC1
InChIInChI=1S/C21H30ClNO4.C16H22ClNO2/c1-21(2,3)27-20(24)23-12-10-16(11-13-23)25-17-8-9-18(22)19(14-17)26-15-6-4-5-7-15;17-15-6-5-14(19-13-7-9-18-10-8-13)11-16(15)20-12-3-1-2-4-12/h8-9,14-16H,4-7,10-13H2,1-3H3;5-6,11-13,18H,1-4,7-10H2
InChIKeyLRTHAWWROPNMJI-UHFFFAOYSA-N
XLogP9.23
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.74
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine with MolForge

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Related Compounds

tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine
CID 157276630
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-indole-2-carboxylate
CID 53487119
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine?
The IUPAC name of tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine (CID 159437456) is tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine?
The canonical SMILES for tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(OC3CCCC3)c2)CC1.Clc1ccc(OC2CCNCC2)cc1OC1CCCC1.
What is the InChIKey of tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine?
The InChIKey is LRTHAWWROPNMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO4.C16H22ClNO2/c1-21(2,3)27-20(24)23-12-10-16(11-13-23)25-17-8-9-18(22)19(14-17)26-15-6-4-5-7-15;17-15-6-5-14(19-13-7-9-18-10-8-13)11-16(15)20-12-3-1-2-4-12/h8-9,14-16H,4-7,10-13H2,1-3H3;5-6,11-13,18H,1-4,7-10H2.
What are the key properties of tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine?
tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine has a molecular weight of 691.74 g/mol, XLogP of 9.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine is sourced from PubChem (CID 159437456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).