benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate

C29H29N3O5 — CID 56641543

IUPACbenzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate
SMILES[N-]=[N+]=N[C@@H]1CCC(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O5/c30-32-31-24-16-17-25(33)27(35-18-21-10-4-1-5-11-21)28(36-19-22-12-6-2-7-13-22)26(24)29(34)37-20-23-14-8-3-9-15-23/h1-15,24,26-28H,16-20H2/t24-,26+,27-,28-/m1/s1
InChIKeyNAOLDVQRUOIMRU-KCPYNUOSSA-N
MW499.57 g/mol
LogP5.56
Rot. Bonds10

About benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate

benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate (PubChem CID 56641543) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate
PubChem CID56641543
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Namebenzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate
SMILES[N-]=[N+]=N[C@@H]1CCC(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O5/c30-32-31-24-16-17-25(33)27(35-18-21-10-4-1-5-11-21)28(36-19-22-12-6-2-7-13-22)26(24)29(34)37-20-23-14-8-3-9-15-23/h1-15,24,26-28H,16-20H2/t24-,26+,27-,28-/m1/s1
InChIKeyNAOLDVQRUOIMRU-KCPYNUOSSA-N
XLogP5.56
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 66868456
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CID 13006318
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benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
benzyl 4-azido-5-oxoazepane-1-carboxylate
CID 86658408
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate
CID 171775824

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate?
The IUPAC name of benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate (CID 56641543) is benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate.
What is the SMILES notation for benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate?
The canonical SMILES for benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate is [N-]=[N+]=N[C@@H]1CCC(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate?
The InChIKey is NAOLDVQRUOIMRU-KCPYNUOSSA-N. The full InChI is InChI=1S/C29H29N3O5/c30-32-31-24-16-17-25(33)27(35-18-21-10-4-1-5-11-21)28(36-19-22-12-6-2-7-13-22)26(24)29(34)37-20-23-14-8-3-9-15-23/h1-15,24,26-28H,16-20H2/t24-,26+,27-,28-/m1/s1.
What are the key properties of benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate?
benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,3S,7R)-7-azido-4-oxo-2,3-bis(phenylmethoxy)cycloheptane-1-carboxylate is sourced from PubChem (CID 56641543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).