tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate

C17H32N2O3 — CID 107239343

IUPACtert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCCC1(C)CC(NC2CCN(C(=O)OC(C)(C)C)C2)CCO1
InChIInChI=1S/C17H32N2O3/c1-6-17(5)11-13(8-10-21-17)18-14-7-9-19(12-14)15(20)22-16(2,3)4/h13-14,18H,6-12H2,1-5H3
InChIKeyRFNUBYOXJNALAG-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.93
Rot. Bonds3

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

tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 107239343) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID107239343
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCCC1(C)CC(NC2CCN(C(=O)OC(C)(C)C)C2)CCO1
InChIInChI=1S/C17H32N2O3/c1-6-17(5)11-13(8-10-21-17)18-14-7-9-19(12-14)15(20)22-16(2,3)4/h13-14,18H,6-12H2,1-5H3
InChIKeyRFNUBYOXJNALAG-UHFFFAOYSA-N
XLogP2.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 81338126
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 3-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 107239395
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl 3-(1,2-diazaspiro[2.5]oct-1-en-5-ylamino)pyrrolidine-1-carboxylate
CID 167930887
tert-butyl 3-[(2,2-dimethylcyclopropyl)methylamino]pyrrolidine-1-carboxylate
CID 103802015
tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate
CID 107249466
tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249108
tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate
CID 97212425
tert-butyl 3-[(2-ethylcyclopentyl)amino]pyrrolidine-1-carboxylate
CID 103783533
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 3-[(3-ethoxycyclobutyl)amino]piperidine-1-carboxylate
CID 103917519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate (CID 107239343) is tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate is CCC1(C)CC(NC2CCN(C(=O)OC(C)(C)C)C2)CCO1.
What is the InChIKey of tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is RFNUBYOXJNALAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-6-17(5)11-13(8-10-21-17)18-14-7-9-19(12-14)15(20)22-16(2,3)4/h13-14,18H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-ethyl-2-methyloxan-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107239343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).