benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate

C25H35N3O4 — CID 176969024

IUPACbenzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate
SMILESCN1[C@H](O)[C@@H]1C(=O)N1CC[C@]2(CCN([C@H](C(=O)OCc3ccccc3)C3CCCC3)C2)C1
InChIInChI=1S/C25H35N3O4/c1-26-21(22(26)29)23(30)28-14-12-25(17-28)11-13-27(16-25)20(19-9-5-6-10-19)24(31)32-15-18-7-3-2-4-8-18/h2-4,7-8,19-22,29H,5-6,9-17H2,1H3/t20-,21+,22+,25-,26?/m0/s1
InChIKeyZTSWKSUAOLJKDW-YMFOYQPJSA-N
MW441.57 g/mol
LogP1.85
Rot. Bonds6

About benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate

benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate (PubChem CID 176969024) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate
PubChem CID176969024
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Namebenzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate
SMILESCN1[C@H](O)[C@@H]1C(=O)N1CC[C@]2(CCN([C@H](C(=O)OCc3ccccc3)C3CCCC3)C2)C1
InChIInChI=1S/C25H35N3O4/c1-26-21(22(26)29)23(30)28-14-12-25(17-28)11-13-27(16-25)20(19-9-5-6-10-19)24(31)32-15-18-7-3-2-4-8-18/h2-4,7-8,19-22,29H,5-6,9-17H2,1H3/t20-,21+,22+,25-,26?/m0/s1
InChIKeyZTSWKSUAOLJKDW-YMFOYQPJSA-N
XLogP1.85
TPSA73.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate?
The IUPAC name of benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate (CID 176969024) is benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate.
What is the SMILES notation for benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate?
The canonical SMILES for benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate is CN1[C@H](O)[C@@H]1C(=O)N1CC[C@]2(CCN([C@H](C(=O)OCc3ccccc3)C3CCCC3)C2)C1.
What is the InChIKey of benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate?
The InChIKey is ZTSWKSUAOLJKDW-YMFOYQPJSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-26-21(22(26)29)23(30)28-14-12-25(17-28)11-13-27(16-25)20(19-9-5-6-10-19)24(31)32-15-18-7-3-2-4-8-18/h2-4,7-8,19-22,29H,5-6,9-17H2,1H3/t20-,21+,22+,25-,26?/m0/s1.
What are the key properties of benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate?
benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate has a molecular weight of 441.57 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-hydroxy-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetate is sourced from PubChem (CID 176969024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).