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

C17H28N2O3 — CID 97175371

IUPACtert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](c1ccco1)N(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O3/c1-13(15-7-6-10-21-15)18(5)11-14-8-9-19(12-14)16(20)22-17(2,3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyMTUWWZUPDWJTFZ-KBPBESRZSA-N
MW308.42 g/mol
LogP3.53
Rot. Bonds4

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

tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97175371) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97175371
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](c1ccco1)N(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O3/c1-13(15-7-6-10-21-15)18(5)11-14-8-9-19(12-14)16(20)22-17(2,3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyMTUWWZUPDWJTFZ-KBPBESRZSA-N
XLogP3.53
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[1-(furan-2-yl)ethyl-methylamino]pyrrolidine-1-carboxylate
CID 71633213
tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175747
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl (3S)-3-[[[2-(furan-2-yl)-2-oxoethyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167353
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 (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552212
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564169
tert-butyl 3-[[(2-amino-3-methylbutanoyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 77143658
tert-butyl (3R)-3-[1-(furan-2-yl)ethylamino]piperidine-1-carboxylate
CID 71633316
tert-butyl (3R)-3-[(1S)-1-(furan-2-yl)ethoxy]piperidine-1-carboxylate
CID 97175781
tert-butyl (3S)-3-[(1S)-1-(furan-2-yl)ethoxy]piperidine-1-carboxylate
CID 97175805

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate (CID 97175371) is tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate is C[C@@H](c1ccco1)N(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MTUWWZUPDWJTFZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-13(15-7-6-10-21-15)18(5)11-14-8-9-19(12-14)16(20)22-17(2,3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 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]-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97175371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).