tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid

C23H33ClN4O2 — CID 71227275

IUPACtert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCC[C@H]1NC1CCCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C23H33ClN4O2/c1-23(2,3)28(22(29)30)21-9-5-4-8-20(21)26-17-7-6-12-27(15-17)18-11-10-16(14-25)19(24)13-18/h10-11,13,17,20-21,26H,4-9,12,15H2,1-3H3,(H,29,30)/t17?,20-,21-/m1/s1
InChIKeyIVMCOBREDMFUGY-LTGQRPFBSA-N
MW433.00 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid

tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid (PubChem CID 71227275) has the molecular formula C23H33ClN4O2 and a molecular weight of 433.00 g/mol. Its IUPAC name is tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
PubChem CID71227275
Molecular FormulaC23H33ClN4O2
Molecular Weight433.00 g/mol
Exact Mass432.23
IUPAC Nametert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCC[C@H]1NC1CCCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C23H33ClN4O2/c1-23(2,3)28(22(29)30)21-9-5-4-8-20(21)26-17-7-6-12-27(15-17)18-11-10-16(14-25)19(24)13-18/h10-11,13,17,20-21,26H,4-9,12,15H2,1-3H3,(H,29,30)/t17?,20-,21-/m1/s1
InChIKeyIVMCOBREDMFUGY-LTGQRPFBSA-N
XLogP4.86
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid (CID 71227275) is tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCCC[C@H]1NC1CCCN(c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is IVMCOBREDMFUGY-LTGQRPFBSA-N. The full InChI is InChI=1S/C23H33ClN4O2/c1-23(2,3)28(22(29)30)21-9-5-4-8-20(21)26-17-7-6-12-27(15-17)18-11-10-16(14-25)19(24)13-18/h10-11,13,17,20-21,26H,4-9,12,15H2,1-3H3,(H,29,30)/t17?,20-,21-/m1/s1.
What are the key properties of tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid?
tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 433.00 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 71227275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).