sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate

C15H15BrNNaO3 — CID 166264480

IUPACsodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESO=C(CC1(C(=O)[O-])CC1)N[C@@H]1C[C@H]1c1ccccc1Br.[Na+]
InChIInChI=1S/C15H16BrNO3.Na/c16-11-4-2-1-3-9(11)10-7-12(10)17-13(18)8-15(5-6-15)14(19)20;/h1-4,10,12H,5-8H2,(H,17,18)(H,19,20);/q;+1/p-1/t10-,12+;/m0./s1
InChIKeyIRHXVSFLTZHZMW-XOZOLZJESA-M
MW360.18 g/mol
LogP-1.65
Rot. Bonds5

About sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate

sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 166264480) has the molecular formula C15H15BrNNaO3 and a molecular weight of 360.18 g/mol. Its IUPAC name is sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID166264480
Molecular FormulaC15H15BrNNaO3
Molecular Weight360.18 g/mol
Exact Mass359.01
IUPAC Namesodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESO=C(CC1(C(=O)[O-])CC1)N[C@@H]1C[C@H]1c1ccccc1Br.[Na+]
InChIInChI=1S/C15H16BrNO3.Na/c16-11-4-2-1-3-9(11)10-7-12(10)17-13(18)8-15(5-6-15)14(19)20;/h1-4,10,12H,5-8H2,(H,17,18)(H,19,20);/q;+1/p-1/t10-,12+;/m0./s1
InChIKeyIRHXVSFLTZHZMW-XOZOLZJESA-M
XLogP-1.65
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate (CID 166264480) is sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate is O=C(CC1(C(=O)[O-])CC1)N[C@@H]1C[C@H]1c1ccccc1Br.[Na+].
What is the InChIKey of sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is IRHXVSFLTZHZMW-XOZOLZJESA-M. The full InChI is InChI=1S/C15H16BrNO3.Na/c16-11-4-2-1-3-9(11)10-7-12(10)17-13(18)8-15(5-6-15)14(19)20;/h1-4,10,12H,5-8H2,(H,17,18)(H,19,20);/q;+1/p-1/t10-,12+;/m0./s1.
What are the key properties of sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate?
sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 360.18 g/mol, XLogP of -1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2-[[(1R,2S)-2-(2-bromophenyl)cyclopropyl]amino]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 166264480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).