sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate

C14H15FNNaO3 — CID 166257915

IUPACsodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCc1cc([C@@H](C)NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])ccc1F.[Na+]
InChIInChI=1S/C14H16FNO3.Na/c1-7-5-9(3-4-12(7)15)8(2)16-13(17)10-6-11(10)14(18)19;/h3-5,8,10-11H,6H2,1-2H3,(H,16,17)(H,18,19);/q;+1/p-1/t8-,10-,11+;/m1./s1
InChIKeyYURRRYJPVOIFKI-FDKLLANESA-M
MW287.27 g/mol
LogP-2.30
Rot. Bonds4

About sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate

sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 166257915) has the molecular formula C14H15FNNaO3 and a molecular weight of 287.27 g/mol. Its IUPAC name is sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID166257915
Molecular FormulaC14H15FNNaO3
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Namesodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCc1cc([C@@H](C)NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])ccc1F.[Na+]
InChIInChI=1S/C14H16FNO3.Na/c1-7-5-9(3-4-12(7)15)8(2)16-13(17)10-6-11(10)14(18)19;/h3-5,8,10-11H,6H2,1-2H3,(H,16,17)(H,18,19);/q;+1/p-1/t8-,10-,11+;/m1./s1
InChIKeyYURRRYJPVOIFKI-FDKLLANESA-M
XLogP-2.30
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119180730
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893
2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 126786554
3-ethylsulfonyl-N-[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]azetidine-1-carboxamide
CID 138058104
1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122005611
cis-(1S,2R)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 51708004
1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124004
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868050
(2S,4S)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120637835
cis-(1S,2R)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 31462999
N-[1-(3,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702101

Frequently Asked Questions

What is the IUPAC name of sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate (CID 166257915) is sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate is Cc1cc([C@@H](C)NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])ccc1F.[Na+].
What is the InChIKey of sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is YURRRYJPVOIFKI-FDKLLANESA-M. The full InChI is InChI=1S/C14H16FNO3.Na/c1-7-5-9(3-4-12(7)15)8(2)16-13(17)10-6-11(10)14(18)19;/h3-5,8,10-11H,6H2,1-2H3,(H,16,17)(H,18,19);/q;+1/p-1/t8-,10-,11+;/m1./s1.
What are the key properties of sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate?
sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 287.27 g/mol, XLogP of -2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1S,2R)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 166257915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).