cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate

C17H24N2O5 — CID 99774436

IUPACcis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C17H24N2O5/c1-24-17(23)12-7-4-8-13(12)18-14(20)9-19-15(21)10-5-2-3-6-11(10)16(19)22/h10-13H,2-9H2,1H3,(H,18,20)/t10-,11+,12-,13+/m1/s1
InChIKeySRSSBOHEDYGVBA-XQHKEYJVSA-N
MW336.39 g/mol
LogP0.62
Rot. Bonds4

About cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate

cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate (PubChem CID 99774436) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate
PubChem CID99774436
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namecis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C17H24N2O5/c1-24-17(23)12-7-4-8-13(12)18-14(20)9-19-15(21)10-5-2-3-6-11(10)16(19)22/h10-13H,2-9H2,1H3,(H,18,20)/t10-,11+,12-,13+/m1/s1
InChIKeySRSSBOHEDYGVBA-XQHKEYJVSA-N
XLogP0.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate (CID 99774436) is cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H]1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate?
The InChIKey is SRSSBOHEDYGVBA-XQHKEYJVSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-24-17(23)12-7-4-8-13(12)18-14(20)9-19-15(21)10-5-2-3-6-11(10)16(19)22/h10-13H,2-9H2,1H3,(H,18,20)/t10-,11+,12-,13+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate?
cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 99774436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).