tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate

C18H32NO5+ — CID 23511870

IUPACtert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)C1CCC(OC[N+]2(C(=O)OC(C)(C)C)CCCC2)CC1
InChIInChI=1S/C18H32NO5/c1-18(2,3)24-17(21)19(11-5-6-12-19)13-23-15-9-7-14(8-10-15)16(20)22-4/h14-15H,5-13H2,1-4H3/q+1
InChIKeyDRWYLQPBHDKVSU-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate

tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 23511870) has the molecular formula C18H32NO5+ and a molecular weight of 342.46 g/mol. Its IUPAC name is tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID23511870
Molecular FormulaC18H32NO5+
Molecular Weight342.46 g/mol
Exact Mass342.23
IUPAC Nametert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)C1CCC(OC[N+]2(C(=O)OC(C)(C)C)CCCC2)CC1
InChIInChI=1S/C18H32NO5/c1-18(2,3)24-17(21)19(11-5-6-12-19)13-23-15-9-7-14(8-10-15)16(20)22-4/h14-15H,5-13H2,1-4H3/q+1
InChIKeyDRWYLQPBHDKVSU-UHFFFAOYSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate
CID 114491375
tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778846
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778742
tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 69333230
tert-butyl cyclopropanecarboxylate
CID 157212632
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
tert-butyl 4-but-3-ynoxycyclohexane-1-carboxylate
CID 176906275
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate (CID 23511870) is tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate is COC(=O)C1CCC(OC[N+]2(C(=O)OC(C)(C)C)CCCC2)CC1.
What is the InChIKey of tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is DRWYLQPBHDKVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO5/c1-18(2,3)24-17(21)19(11-5-6-12-19)13-23-15-9-7-14(8-10-15)16(20)22-4/h14-15H,5-13H2,1-4H3/q+1.
What are the key properties of tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate?
tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 23511870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).