tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate

C18H36N2O2 — CID 107092283

IUPACtert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCCC(N)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H36N2O2/c1-5-6-7-8-9-10-11-16(19)15-12-13-20(14-15)17(21)22-18(2,3)4/h15-16H,5-14,19H2,1-4H3
InChIKeyQMUIYRHBDGIARH-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.32
Rot. Bonds8

About tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate (PubChem CID 107092283) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate
PubChem CID107092283
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Nametert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCCC(N)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H36N2O2/c1-5-6-7-8-9-10-11-16(19)15-12-13-20(14-15)17(21)22-18(2,3)4/h15-16H,5-14,19H2,1-4H3
InChIKeyQMUIYRHBDGIARH-UHFFFAOYSA-N
XLogP4.32
TPSA55.56 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 ≤ 54.32
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-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858
tert-butyl 3-(1-aminopent-4-enyl)pyrrolidine-1-carboxylate
CID 107092458
tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate
CID 107092691
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558
tert-butyl 3-(1-amino-3-ethylpentyl)pyrrolidine-1-carboxylate
CID 107092651
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 24730213
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 113232684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate (CID 107092283) is tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate is CCCCCCCCC(N)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate?
The InChIKey is QMUIYRHBDGIARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-5-6-7-8-9-10-11-16(19)15-12-13-20(14-15)17(21)22-18(2,3)4/h15-16H,5-14,19H2,1-4H3.
What are the key properties of tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate has a molecular weight of 312.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).