cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H12BrNO3S — CID 146106667

IUPACcis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H]1c1ccc(Br)s1)[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C12H12BrNO3S/c13-10-2-1-9(18-10)7-4-8(7)14-11(15)5-3-6(5)12(16)17/h1-2,5-8H,3-4H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+/m0/s1
InChIKeyPGXKRXQURNFASK-LXGUWJNJSA-N
MW330.20 g/mol
LogP2.20
Rot. Bonds4

About cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 146106667) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID146106667
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Namecis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H]1c1ccc(Br)s1)[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C12H12BrNO3S/c13-10-2-1-9(18-10)7-4-8(7)14-11(15)5-3-6(5)12(16)17/h1-2,5-8H,3-4H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+/m0/s1
InChIKeyPGXKRXQURNFASK-LXGUWJNJSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate
CID 172858770
cis-(1R,2S)-2-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124779019
2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64814788
4-[(5-bromothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66222915
2-[(2-phenylcyclopropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978629
3-(5-bromothiophen-2-yl)-2-methyl-N-propylcyclobutan-1-amine
CID 81418012
2-[4-(5-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]cyclopropane-1-carboxylic acid
CID 116979765
2-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868352
2-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927002
2-amino-N-(2-phenylcyclopropyl)cyclopropane-1-carboxamide
CID 114995959
cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93377066
[2-(5-bromothiophen-2-yl)cyclopropyl]-(cyclopropylmethyl)carbamic acid
CID 122636531

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 146106667) is cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(N[C@@H]1C[C@H]1c1ccc(Br)s1)[C@H]1C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PGXKRXQURNFASK-LXGUWJNJSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-10-2-1-9(18-10)7-4-8(7)14-11(15)5-3-6(5)12(16)17/h1-2,5-8H,3-4H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146106667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).