tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate

C24H34Cl2N2O4 — CID 86599033

IUPACtert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(c2ccc(Cl)c(Cl)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C24H34Cl2N2O4/c1-23(2,3)32-22(30)27-17-9-13-28(14-10-17)21(29)20(24(31)11-5-4-6-12-24)16-7-8-18(25)19(26)15-16/h7-8,15,17,20,31H,4-6,9-14H2,1-3H3,(H,27,30)
InChIKeyAJWBWINPKIKGJR-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate (PubChem CID 86599033) has the molecular formula C24H34Cl2N2O4 and a molecular weight of 485.45 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
PubChem CID86599033
Molecular FormulaC24H34Cl2N2O4
Molecular Weight485.45 g/mol
Exact Mass484.19
IUPAC Nametert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(c2ccc(Cl)c(Cl)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C24H34Cl2N2O4/c1-23(2,3)32-22(30)27-17-9-13-28(14-10-17)21(29)20(24(31)11-5-4-6-12-24)16-7-8-18(25)19(26)15-16/h7-8,15,17,20,31H,4-6,9-14H2,1-3H3,(H,27,30)
InChIKeyAJWBWINPKIKGJR-UHFFFAOYSA-N
XLogP5.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 91066904
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 91249616
[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 68867047
tert-butyl N-[1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidin-4-yl]carbamate
CID 143312029
tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate
CID 90714697
tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate
CID 86992667
[1-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 69018973
[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68867022
butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 154120762
tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid
CID 68855737
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate (CID 86599033) is tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C(c2ccc(Cl)c(Cl)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The InChIKey is AJWBWINPKIKGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N2O4/c1-23(2,3)32-22(30)27-17-9-13-28(14-10-17)21(29)20(24(31)11-5-4-6-12-24)16-7-8-18(25)19(26)15-16/h7-8,15,17,20,31H,4-6,9-14H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate has a molecular weight of 485.45 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).