methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate

C21H30N2O5 — CID 172661696

IUPACmethyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](OCC4CC4)C[C@H]3C2)o1
InChIInChI=1S/C21H30N2O5/c1-13(24)22-18-7-15-9-23(11-17-5-6-19(28-17)21(25)26-2)10-16(15)8-20(18)27-12-14-3-4-14/h5-6,14-16,18,20H,3-4,7-12H2,1-2H3,(H,22,24)/t15-,16+,18-,20-/m1/s1
InChIKeySHGDHWDCBSGQRZ-YNVMFWSZSA-N
MW390.48 g/mol
LogP2.21
Rot. Bonds7

About methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate

methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate (PubChem CID 172661696) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate
PubChem CID172661696
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](OCC4CC4)C[C@H]3C2)o1
InChIInChI=1S/C21H30N2O5/c1-13(24)22-18-7-15-9-23(11-17-5-6-19(28-17)21(25)26-2)10-16(15)8-20(18)27-12-14-3-4-14/h5-6,14-16,18,20H,3-4,7-12H2,1-2H3,(H,22,24)/t15-,16+,18-,20-/m1/s1
InChIKeySHGDHWDCBSGQRZ-YNVMFWSZSA-N
XLogP2.21
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665565
N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674438
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669075
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172658099
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 172671396
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-furo[3,2-c]pyridin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667004
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663095
N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172664130
methyl 5-[[3-(methylaminomethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 61204990
N-[(3aS,5R,6R,7aR)-2-(2-aminopyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172670563
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665468

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate (CID 172661696) is methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](OCC4CC4)C[C@H]3C2)o1.
What is the InChIKey of methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate?
The InChIKey is SHGDHWDCBSGQRZ-YNVMFWSZSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-13(24)22-18-7-15-9-23(11-17-5-6-19(28-17)21(25)26-2)10-16(15)8-20(18)27-12-14-3-4-14/h5-6,14-16,18,20H,3-4,7-12H2,1-2H3,(H,22,24)/t15-,16+,18-,20-/m1/s1.
What are the key properties of methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate?
methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 172661696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).