tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate

C16H26N2O3 — CID 97175747

IUPACtert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccco1
InChIInChI=1S/C16H26N2O3/c1-12(14-6-5-9-20-14)17-10-13-7-8-18(11-13)15(19)21-16(2,3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyYNWPLVULIIGCRJ-STQMWFEESA-N
MW294.39 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97175747) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97175747
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccco1
InChIInChI=1S/C16H26N2O3/c1-12(14-6-5-9-20-14)17-10-13-7-8-18(11-13)15(19)21-16(2,3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyYNWPLVULIIGCRJ-STQMWFEESA-N
XLogP3.19
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538101
tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97175371
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl 3-[[[2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]piperidine-1-carboxylate
CID 111579071
tert-butyl (3R)-3-[[[2-(furan-2-yl)-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97171234
tert-butyl (3R)-3-[1-(furan-2-yl)ethylamino]piperidine-1-carboxylate
CID 71633316
tert-butyl (2S)-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 97175699
tert-butyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]azetidine-1-carboxylate
CID 81403373
tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 71633620
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl 3-[[1-(5-fluoro-2-pyridinyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538150
(1R)-1-(furan-2-yl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 81403301

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate (CID 97175747) is tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate is C[C@H](NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccco1.
What is the InChIKey of tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YNWPLVULIIGCRJ-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(14-6-5-9-20-14)17-10-13-7-8-18(11-13)15(19)21-16(2,3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97175747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).