cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one

C29H41N3O2Si — CID 23563648

IUPACcis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one
SMILESCCC(CC)C[C@H](N=[N+]=[N-])[C@@H]1CC(=O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41N3O2Si/c1-6-22(7-2)18-28(31-32-30)27-20-24(33)19-23(27)21-34-35(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22-23,27-28H,6-7,18-21H2,1-5H3/t23-,27+,28-/m0/s1
InChIKeyDQRGXKNDFKZMAX-LBNPDIFZSA-N
MW491.75 g/mol
LogP6.66
Rot. Bonds11

About cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one

cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one (PubChem CID 23563648) has the molecular formula C29H41N3O2Si and a molecular weight of 491.75 g/mol. Its IUPAC name is cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one
PubChem CID23563648
Molecular FormulaC29H41N3O2Si
Molecular Weight491.75 g/mol
Exact Mass491.30
IUPAC Namecis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one
SMILESCCC(CC)C[C@H](N=[N+]=[N-])[C@@H]1CC(=O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41N3O2Si/c1-6-22(7-2)18-28(31-32-30)27-20-24(33)19-23(27)21-34-35(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22-23,27-28H,6-7,18-21H2,1-5H3/t23-,27+,28-/m0/s1
InChIKeyDQRGXKNDFKZMAX-LBNPDIFZSA-N
XLogP6.66
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one (CID 23563648) is cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one is CCC(CC)C[C@H](N=[N+]=[N-])[C@@H]1CC(=O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one?
The InChIKey is DQRGXKNDFKZMAX-LBNPDIFZSA-N. The full InChI is InChI=1S/C29H41N3O2Si/c1-6-22(7-2)18-28(31-32-30)27-20-24(33)19-23(27)21-34-35(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22-23,27-28H,6-7,18-21H2,1-5H3/t23-,27+,28-/m0/s1.
What are the key properties of cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one?
cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one has a molecular weight of 491.75 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-3-[(1S)-1-azido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentan-1-one is sourced from PubChem (CID 23563648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).