tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate

C18H36N2O2 — CID 103820828

IUPACtert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate
SMILESCC(C)CCCCCCNC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H36N2O2/c1-15(2)10-8-6-7-9-12-19-16-11-13-20(14-16)17(21)22-18(3,4)5/h15-16,19H,6-14H2,1-5H3
InChIKeyQCYFFUAMQBVADO-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate

tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate (PubChem CID 103820828) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate
PubChem CID103820828
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Nametert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate
SMILESCC(C)CCCCCCNC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H36N2O2/c1-15(2)10-8-6-7-9-12-19-16-11-13-20(14-16)17(21)22-18(3,4)5/h15-16,19H,6-14H2,1-5H3
InChIKeyQCYFFUAMQBVADO-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256
tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
CID 130163280
tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate
CID 97236036
tert-butyl 3-(6-hydroxyhexylamino)piperidine-1-carboxylate
CID 103949538
tert-butyl 4-(4-hydroxypentylamino)piperidine-1-carboxylate
CID 107267903
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
ethyl 4-(7-methyloctylamino)piperidine-1-carboxylate
CID 43771292
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl 3-[2-(dimethylamino)propylamino]pyrrolidine-1-carboxylate
CID 81462982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate (CID 103820828) is tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate is CC(C)CCCCCCNC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate?
The InChIKey is QCYFFUAMQBVADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-15(2)10-8-6-7-9-12-19-16-11-13-20(14-16)17(21)22-18(3,4)5/h15-16,19H,6-14H2,1-5H3.
What are the key properties of tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate has a molecular weight of 312.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103820828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).