cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate

C22H28N2O5 — CID 171679880

IUPACcis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)N2C[C@@H]3C[C@@H]2CN3C(=O)[C@@H](OC)c2ccccc2)C1
InChIInChI=1S/C22H28N2O5/c1-28-19(14-6-4-3-5-7-14)21(26)24-13-17-11-18(24)12-23(17)20(25)15-8-9-16(10-15)22(27)29-2/h3-7,15-19H,8-13H2,1-2H3/t15-,16+,17-,18+,19+/m1/s1
InChIKeyUEUOFDNXTPQVMT-LFDJNIOPSA-N
MW400.48 g/mol
LogP1.78
Rot. Bonds5

About cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate

cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate (PubChem CID 171679880) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate
PubChem CID171679880
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namecis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)N2C[C@@H]3C[C@@H]2CN3C(=O)[C@@H](OC)c2ccccc2)C1
InChIInChI=1S/C22H28N2O5/c1-28-19(14-6-4-3-5-7-14)21(26)24-13-17-11-18(24)12-23(17)20(25)15-8-9-16(10-15)22(27)29-2/h3-7,15-19H,8-13H2,1-2H3/t15-,16+,17-,18+,19+/m1/s1
InChIKeyUEUOFDNXTPQVMT-LFDJNIOPSA-N
XLogP1.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
1-(2-methoxy-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106741791
1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone
CID 5242413
1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone
CID 155418732
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 102738494
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate (CID 171679880) is cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@@H](C(=O)N2C[C@@H]3C[C@@H]2CN3C(=O)[C@@H](OC)c2ccccc2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate?
The InChIKey is UEUOFDNXTPQVMT-LFDJNIOPSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-19(14-6-4-3-5-7-14)21(26)24-13-17-11-18(24)12-23(17)20(25)15-8-9-16(10-15)22(27)29-2/h3-7,15-19H,8-13H2,1-2H3/t15-,16+,17-,18+,19+/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate?
cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 171679880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).