benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H23FN2O4 — CID 90033042

IUPACbenzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@]2(CN(C3CC3)C(=O)CO2)[C@@H](F)C1
InChIInChI=1S/C19H23FN2O4/c20-16-10-21(18(24)25-11-14-4-2-1-3-5-14)9-8-19(16)13-22(15-6-7-15)17(23)12-26-19/h1-5,15-16H,6-13H2/t16-,19-/m0/s1
InChIKeyASVNZLNJTWRGHO-LPHOPBHVSA-N
MW362.40 g/mol
LogP2.13
Rot. Bonds3

About benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 90033042) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namebenzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID90033042
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Namebenzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@]2(CN(C3CC3)C(=O)CO2)[C@@H](F)C1
InChIInChI=1S/C19H23FN2O4/c20-16-10-21(18(24)25-11-14-4-2-1-3-5-14)9-8-19(16)13-22(15-6-7-15)17(23)12-26-19/h1-5,15-16H,6-13H2/t16-,19-/m0/s1
InChIKeyASVNZLNJTWRGHO-LPHOPBHVSA-N
XLogP2.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67972328
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Frequently Asked Questions

What is the IUPAC name of benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 90033042) is benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OCc1ccccc1)N1CC[C@]2(CN(C3CC3)C(=O)CO2)[C@@H](F)C1.
What is the InChIKey of benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is ASVNZLNJTWRGHO-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H23FN2O4/c20-16-10-21(18(24)25-11-14-4-2-1-3-5-14)9-8-19(16)13-22(15-6-7-15)17(23)12-26-19/h1-5,15-16H,6-13H2/t16-,19-/m0/s1.
What are the key properties of benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S,11S)-4-cyclopropyl-11-fluoro-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 90033042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).