tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate

C17H28N2O3 — CID 104538101

IUPACtert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(C)NCC2CCN(C(=O)OC(C)(C)C)C2)o1
InChIInChI=1S/C17H28N2O3/c1-12-6-7-15(21-12)13(2)18-10-14-8-9-19(11-14)16(20)22-17(3,4)5/h6-7,13-14,18H,8-11H2,1-5H3
InChIKeyVVLGHVBJPJHKBL-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 104538101) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID104538101
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(C)NCC2CCN(C(=O)OC(C)(C)C)C2)o1
InChIInChI=1S/C17H28N2O3/c1-12-6-7-15(21-12)13(2)18-10-14-8-9-19(11-14)16(20)22-17(3,4)5/h6-7,13-14,18H,8-11H2,1-5H3
InChIKeyVVLGHVBJPJHKBL-UHFFFAOYSA-N
XLogP3.50
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175747
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl 3-[[1-(5-fluoro-2-pyridinyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538150
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 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl 3-[(5-methylhexan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104538164
tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242462
tert-butyl 3-[(1-pyridin-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 71633609
tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175773
tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 107246560
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate (CID 104538101) is tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate is Cc1ccc(C(C)NCC2CCN(C(=O)OC(C)(C)C)C2)o1.
What is the InChIKey of tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VVLGHVBJPJHKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12-6-7-15(21-12)13(2)18-10-14-8-9-19(11-14)16(20)22-17(3,4)5/h6-7,13-14,18H,8-11H2,1-5H3.
What are the key properties of tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 104538101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).