sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate

C19H22NNaO5 — CID 146106771

IUPACsodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate
SMILESO=C(NC1CC(O)C12CCOCC2)[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C19H23NO5.Na/c21-15-10-14(18(15)6-8-25-9-7-18)20-16(22)13-11-19(13,17(23)24)12-4-2-1-3-5-12;/h1-5,13-15,21H,6-11H2,(H,20,22)(H,23,24);/q;+1/p-1/t13-,14?,15?,19+;/m0./s1
InChIKeyOCPBZVDJJIKQLY-KUONWGDBSA-M
MW367.38 g/mol
LogP-3.26
Rot. Bonds4

About sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate

sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate (PubChem CID 146106771) has the molecular formula C19H22NNaO5 and a molecular weight of 367.38 g/mol. Its IUPAC name is sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate
PubChem CID146106771
Molecular FormulaC19H22NNaO5
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Namesodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate
SMILESO=C(NC1CC(O)C12CCOCC2)[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C19H23NO5.Na/c21-15-10-14(18(15)6-8-25-9-7-18)20-16(22)13-11-19(13,17(23)24)12-4-2-1-3-5-12;/h1-5,13-15,21H,6-11H2,(H,20,22)(H,23,24);/q;+1/p-1/t13-,14?,15?,19+;/m0./s1
InChIKeyOCPBZVDJJIKQLY-KUONWGDBSA-M
XLogP-3.26
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate (CID 146106771) is sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate is O=C(NC1CC(O)C12CCOCC2)[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate?
The InChIKey is OCPBZVDJJIKQLY-KUONWGDBSA-M. The full InChI is InChI=1S/C19H23NO5.Na/c21-15-10-14(18(15)6-8-25-9-7-18)20-16(22)13-11-19(13,17(23)24)12-4-2-1-3-5-12;/h1-5,13-15,21H,6-11H2,(H,20,22)(H,23,24);/q;+1/p-1/t13-,14?,15?,19+;/m0./s1.
What are the key properties of sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate?
sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate has a molecular weight of 367.38 g/mol, XLogP of -3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1S,2R)-2-[(3-hydroxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 146106771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).