tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate

C21H38N2O3 — CID 20743549

IUPACtert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2(CO)CC2)(C2CCCCC2)CC1
InChIInChI=1S/C21H38N2O3/c1-19(2,3)26-18(25)23-13-11-20(12-14-23,17-7-5-4-6-8-17)15-22-21(16-24)9-10-21/h17,22,24H,4-16H2,1-3H3
InChIKeyKYHNYPRVHXSGOY-UHFFFAOYSA-N
MW366.55 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 20743549) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID20743549
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Nametert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2(CO)CC2)(C2CCCCC2)CC1
InChIInChI=1S/C21H38N2O3/c1-19(2,3)26-18(25)23-13-11-20(12-14-23,17-7-5-4-6-8-17)15-22-21(16-24)9-10-21/h17,22,24H,4-16H2,1-3H3
InChIKeyKYHNYPRVHXSGOY-UHFFFAOYSA-N
XLogP3.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 20743549) is tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC2(CO)CC2)(C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is KYHNYPRVHXSGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-19(2,3)26-18(25)23-13-11-20(12-14-23,17-7-5-4-6-8-17)15-22-21(16-24)9-10-21/h17,22,24H,4-16H2,1-3H3.
What are the key properties of tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 20743549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).