cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid

C12H15BrN2O3S — CID 106319772

IUPACcis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(Br)s1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H15BrN2O3S/c13-10-4-3-9(19-10)6-14-12(18)15-8-2-1-7(5-8)11(16)17/h3-4,7-8H,1-2,5-6H2,(H,16,17)(H2,14,15,18)/t7-,8+/m1/s1
InChIKeyDVSHCKIKIRNRRY-SFYZADRCSA-N
MW347.23 g/mol
LogP2.56
Rot. Bonds4

About cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 106319772) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID106319772
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Namecis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(Br)s1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H15BrN2O3S/c13-10-4-3-9(19-10)6-14-12(18)15-8-2-1-7(5-8)11(16)17/h3-4,7-8H,1-2,5-6H2,(H,16,17)(H2,14,15,18)/t7-,8+/m1/s1
InChIKeyDVSHCKIKIRNRRY-SFYZADRCSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106005432
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817149
3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033001
3-(1,2-oxazol-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 81178610
cis-(1R,3S)-3-(furan-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320151
4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122013522
N-[(5-bromothiophen-2-yl)methyl]cyclohexanecarboxamide
CID 32775478
cis-(1R,3S)-3-(cyclopropylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106323981
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
4-amino-N-[(5-bromothiophen-2-yl)methyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628561
1-[(5-benzoylthiophen-2-yl)methyl]-3-cyclopropylurea
CID 90613154
cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid (CID 106319772) is cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid is O=C(NCc1ccc(Br)s1)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is DVSHCKIKIRNRRY-SFYZADRCSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-10-4-3-9(19-10)6-14-12(18)15-8-2-1-7(5-8)11(16)17/h3-4,7-8H,1-2,5-6H2,(H,16,17)(H2,14,15,18)/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 347.23 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106319772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).