tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate

C18H34N2O3 — CID 97236036

IUPACtert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NCCCOC2CCCCC2)C1
InChIInChI=1S/C18H34N2O3/c1-18(2,3)23-17(21)20-12-10-15(14-20)19-11-7-13-22-16-8-5-4-6-9-16/h15-16,19H,4-14H2,1-3H3/t15-/m1/s1
InChIKeyCYIMPFPOFUUJRE-OAHLLOKOSA-N
MW326.48 g/mol
LogP3.32
Rot. Bonds6

About tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate (PubChem CID 97236036) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate
PubChem CID97236036
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NCCCOC2CCCCC2)C1
InChIInChI=1S/C18H34N2O3/c1-18(2,3)23-17(21)20-12-10-15(14-20)19-11-7-13-22-16-8-5-4-6-9-16/h15-16,19H,4-14H2,1-3H3/t15-/m1/s1
InChIKeyCYIMPFPOFUUJRE-OAHLLOKOSA-N
XLogP3.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(cyclobutylamino)propoxy]piperidine-1-carboxylate
CID 107252410
tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate
CID 103820828
tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
1-[4-(3-cyclohexyloxypropylamino)piperidin-1-yl]ethanone
CID 43225558
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
CID 130163280
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl (3R)-3-(2-piperidin-1-ylethylamino)pyrrolidine-1-carboxylate
CID 97056058
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256
tert-butyl 3-(6-hydroxyhexylamino)piperidine-1-carboxylate
CID 103949538
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl 3-[2-(2-amino-2-oxoethoxy)ethylamino]pyrrolidine-1-carboxylate
CID 106235434

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate (CID 97236036) is tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NCCCOC2CCCCC2)C1.
What is the InChIKey of tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate?
The InChIKey is CYIMPFPOFUUJRE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-18(2,3)23-17(21)20-12-10-15(14-20)19-11-7-13-22-16-8-5-4-6-9-16/h15-16,19H,4-14H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97236036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).