tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate

C17H31NO4 — CID 123542516

IUPACtert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate
SMILESCOC(OC1CCC(C(=O)OC(C)(C)C)CC1)N1CCCC1
InChIInChI=1S/C17H31NO4/c1-17(2,3)22-15(19)13-7-9-14(10-8-13)21-16(20-4)18-11-5-6-12-18/h13-14,16H,5-12H2,1-4H3
InChIKeyRJFJDWJFHWHPPP-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate

tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate (PubChem CID 123542516) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate
PubChem CID123542516
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nametert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate
SMILESCOC(OC1CCC(C(=O)OC(C)(C)C)CC1)N1CCCC1
InChIInChI=1S/C17H31NO4/c1-17(2,3)22-15(19)13-7-9-14(10-8-13)21-16(20-4)18-11-5-6-12-18/h13-14,16H,5-12H2,1-4H3
InChIKeyRJFJDWJFHWHPPP-UHFFFAOYSA-N
XLogP2.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592008
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
tert-butyl cyclopropanecarboxylate
CID 157212632
ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 139988654
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
trans-tert-butyl (1R,3R)-3-methoxycarbonyloxycyclopentane-1-carboxylate
CID 174164240
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 67406207
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate (CID 123542516) is tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate is COC(OC1CCC(C(=O)OC(C)(C)C)CC1)N1CCCC1.
What is the InChIKey of tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate?
The InChIKey is RJFJDWJFHWHPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-17(2,3)22-15(19)13-7-9-14(10-8-13)21-16(20-4)18-11-5-6-12-18/h13-14,16H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate?
tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 123542516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).