tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C17H32N2O3 — CID 107242518

IUPACtert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCC1CC(NCC2CCN(C(=O)OC(C)(C)C)C2)CCO1
InChIInChI=1S/C17H32N2O3/c1-5-15-10-14(7-9-21-15)18-11-13-6-8-19(12-13)16(20)22-17(2,3)4/h13-15,18H,5-12H2,1-4H3
InChIKeyDEQQPASJUTWMBU-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 107242518) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID107242518
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCC1CC(NCC2CCN(C(=O)OC(C)(C)C)C2)CCO1
InChIInChI=1S/C17H32N2O3/c1-5-15-10-14(7-9-21-15)18-11-13-6-8-19(12-13)16(20)22-17(2,3)4/h13-15,18H,5-12H2,1-4H3
InChIKeyDEQQPASJUTWMBU-UHFFFAOYSA-N
XLogP2.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl 3-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104538167
tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242420
tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104530945
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 160517937
tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
CID 159190237
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242429
4-[[(2-ethyloxan-4-yl)amino]methyl]cyclohexan-1-ol
CID 106127626
tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 107242518) is tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CCC1CC(NCC2CCN(C(=O)OC(C)(C)C)C2)CCO1.
What is the InChIKey of tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DEQQPASJUTWMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-5-15-10-14(7-9-21-15)18-11-13-6-8-19(12-13)16(20)22-17(2,3)4/h13-15,18H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107242518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).