methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate

C16H26N2O3 — CID 106616744

IUPACmethyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate
SMILESCCCCN(Cc1ccoc1C(=O)OC)CC1CCCN1
InChIInChI=1S/C16H26N2O3/c1-3-4-9-18(12-14-6-5-8-17-14)11-13-7-10-21-15(13)16(19)20-2/h7,10,14,17H,3-6,8-9,11-12H2,1-2H3
InChIKeyCKCRPKFXARLBJY-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.42
Rot. Bonds8

About methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate

methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate (PubChem CID 106616744) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate
PubChem CID106616744
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Namemethyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate
SMILESCCCCN(Cc1ccoc1C(=O)OC)CC1CCCN1
InChIInChI=1S/C16H26N2O3/c1-3-4-9-18(12-14-6-5-8-17-14)11-13-7-10-21-15(13)16(19)20-2/h7,10,14,17H,3-6,8-9,11-12H2,1-2H3
InChIKeyCKCRPKFXARLBJY-UHFFFAOYSA-N
XLogP2.42
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxy-3-pyridinyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616975
4-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106604712
2-[butyl(pyrrolidin-2-ylmethyl)amino]-N-methylacetamide
CID 106616577
N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616825
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604779
4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 107739200
methyl 3-[butyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylpropanoate
CID 106616926
N-butyl-N-[[(2R)-piperidin-2-yl]methyl]butan-1-amine
CID 28983352
2-[butyl(pyrrolidin-2-ylmethyl)amino]-N-cyclopropylacetamide
CID 106616609
2-methoxy-6-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106603811
methyl 5-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate
CID 106614914
tert-butyl 2-[butyl(pyrrolidin-2-ylmethyl)amino]acetate
CID 106616742

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate (CID 106616744) is methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate is CCCCN(Cc1ccoc1C(=O)OC)CC1CCCN1.
What is the InChIKey of methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate?
The InChIKey is CKCRPKFXARLBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-4-9-18(12-14-6-5-8-17-14)11-13-7-10-21-15(13)16(19)20-2/h7,10,14,17H,3-6,8-9,11-12H2,1-2H3.
What are the key properties of methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate?
methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 106616744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).