cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid

C13H17BrN2O3S — CID 106319508

IUPACcis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
SMILESCN(Cc1csc(Br)c1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-16(6-8-4-11(14)20-7-8)13(19)15-10-3-2-9(5-10)12(17)18/h4,7,9-10H,2-3,5-6H2,1H3,(H,15,19)(H,17,18)/t9-,10+/m1/s1
InChIKeyZSVLZVLYLHCUSF-ZJUUUORDSA-N
MW361.26 g/mol
LogP2.91
Rot. Bonds4

About cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 106319508) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID106319508
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Namecis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
SMILESCN(Cc1csc(Br)c1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-16(6-8-4-11(14)20-7-8)13(19)15-10-3-2-9(5-10)12(17)18/h4,7,9-10H,2-3,5-6H2,1H3,(H,15,19)(H,17,18)/t9-,10+/m1/s1
InChIKeyZSVLZVLYLHCUSF-ZJUUUORDSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319397
3-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66031256
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071488
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54986829
3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 55108146
(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120624705
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804487
cis-(1R,3S)-3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319786
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94198642
N-[(5-bromothiophen-3-yl)methyl]-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119742244
N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
CID 54984169

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid (CID 106319508) is cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid is CN(Cc1csc(Br)c1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is ZSVLZVLYLHCUSF-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-16(6-8-4-11(14)20-7-8)13(19)15-10-3-2-9(5-10)12(17)18/h4,7,9-10H,2-3,5-6H2,1H3,(H,15,19)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 361.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106319508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).