methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate

C16H21NO4 — CID 98176748

IUPACmethyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CCc1ccco1
InChIInChI=1S/C16H21NO4/c1-20-16(19)14-10-4-5-11(9-10)15(14)17-13(18)7-6-12-3-2-8-21-12/h2-3,8,10-11,14-15H,4-7,9H2,1H3,(H,17,18)/t10-,11-,14-,15-/m0/s1
InChIKeyMOPLBTVVUMRJRL-GVARAGBVSA-N
MW291.35 g/mol
LogP1.92
Rot. Bonds5

About methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98176748) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98176748
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CCc1ccco1
InChIInChI=1S/C16H21NO4/c1-20-16(19)14-10-4-5-11(9-10)15(14)17-13(18)7-6-12-3-2-8-21-12/h2-3,8,10-11,14-15H,4-7,9H2,1H3,(H,17,18)/t10-,11-,14-,15-/m0/s1
InChIKeyMOPLBTVVUMRJRL-GVARAGBVSA-N
XLogP1.92
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

2-[3-(furan-2-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 64813064
methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 99846460
N-(3-aminocyclobutyl)-3-(furan-2-yl)propanamide
CID 43594940
3-(furan-2-yl)-N-(2-methylpiperidin-4-yl)propanamide
CID 106995480
methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98357525
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-(furan-2-yl)propanamide
CID 66211531
N-ethyl-3-(furan-2-yl)propanamide
CID 60690706
3-(furan-2-yl)-N-[[3-[[3-(furan-2-yl)propanoylamino]methyl]phenyl]methyl]propanamide
CID 86064144
N-[(1R,2R)-2-aminocyclohexyl]-3-(furan-2-yl)propanamide
CID 93452004
methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124790214
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(furan-2-yl)propanamide
CID 86934136

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 98176748) is methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CCc1ccco1.
What is the InChIKey of methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MOPLBTVVUMRJRL-GVARAGBVSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-16(19)14-10-4-5-11(9-10)15(14)17-13(18)7-6-12-3-2-8-21-12/h2-3,8,10-11,14-15H,4-7,9H2,1H3,(H,17,18)/t10-,11-,14-,15-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98176748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).