methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate

C15H22F2N2O3 — CID 97333304

IUPACmethyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@@H](C)N2CCCN(CC(F)F)CC2)o1
InChIInChI=1S/C15H22F2N2O3/c1-11(12-4-5-13(22-12)15(20)21-2)19-7-3-6-18(8-9-19)10-14(16)17/h4-5,11,14H,3,6-10H2,1-2H3/t11-/m1/s1
InChIKeySKCKVKUCXREMNC-LLVKDONJSA-N
MW316.35 g/mol
LogP2.40
Rot. Bonds5

About methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate

methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate (PubChem CID 97333304) has the molecular formula C15H22F2N2O3 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate
PubChem CID97333304
Molecular FormulaC15H22F2N2O3
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Namemethyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@@H](C)N2CCCN(CC(F)F)CC2)o1
InChIInChI=1S/C15H22F2N2O3/c1-11(12-4-5-13(22-12)15(20)21-2)19-7-3-6-18(8-9-19)10-14(16)17/h4-5,11,14H,3,6-10H2,1-2H3/t11-/m1/s1
InChIKeySKCKVKUCXREMNC-LLVKDONJSA-N
XLogP2.40
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate
CID 97058450
methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate
CID 75445710
methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
CID 79006384
methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
CID 107405158
methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
CID 51939364
methyl 5-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]furan-2-carboxylate
CID 112726879
methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate
CID 78920571
5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
CID 79085629
methyl 5-[1-(2,2-difluoroethoxy)ethyl]furan-2-carboxylate
CID 82003998
methyl 5-[(1R)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
CID 33180574
methyl 5-[1-[2-(2-hydroxyethyl)piperidin-1-yl]ethyl]furan-2-carboxylate
CID 79084701
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate (CID 97333304) is methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate is COC(=O)c1ccc([C@@H](C)N2CCCN(CC(F)F)CC2)o1.
What is the InChIKey of methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate?
The InChIKey is SKCKVKUCXREMNC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22F2N2O3/c1-11(12-4-5-13(22-12)15(20)21-2)19-7-3-6-18(8-9-19)10-14(16)17/h4-5,11,14H,3,6-10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate?
methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 97333304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).