tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate

C16H30N2O3 — CID 107244402

IUPACtert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNCC1CCOC1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-9-4-5-14(18)6-8-17-11-13-7-10-20-12-13/h13-14,17H,4-12H2,1-3H3
InChIKeyQVALAQAPQYSDMY-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244402) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107244402
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNCC1CCOC1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-9-4-5-14(18)6-8-17-11-13-7-10-20-12-13/h13-14,17H,4-12H2,1-3H3
InChIKeyQVALAQAPQYSDMY-UHFFFAOYSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.40
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 2-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103896929
tert-butyl 2-[2-(oxolan-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate
CID 103723631
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl 2-[2-(cyclohexylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244337
tert-butyl 2-[2-(2-methylpentylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244394
tert-butyl N-[2-(oxolan-3-ylmethylamino)ethyl]carbamate
CID 115607413
tert-butyl 2-[2-(1-cyclopropylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244471
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (CID 107244402) is tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCNCC1CCOC1.
What is the InChIKey of tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is QVALAQAPQYSDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-9-4-5-14(18)6-8-17-11-13-7-10-20-12-13/h13-14,17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).