cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid

C9H11N3O4S — CID 106322245

IUPACcis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C9H11N3O4S/c13-8(14)5-1-2-6(3-5)11-9-10-4-7(17-9)12(15)16/h4-6H,1-3H2,(H,10,11)(H,13,14)/t5-,6+/m1/s1
InChIKeyNOVBHHWCBHVDSS-RITPCOANSA-N
MW257.27 g/mol
LogP1.72
Rot. Bonds4

About cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid (PubChem CID 106322245) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid
PubChem CID106322245
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Namecis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C9H11N3O4S/c13-8(14)5-1-2-6(3-5)11-9-10-4-7(17-9)12(15)16/h4-6H,1-3H2,(H,10,11)(H,13,14)/t5-,6+/m1/s1
InChIKeyNOVBHHWCBHVDSS-RITPCOANSA-N
XLogP1.72
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid (CID 106322245) is cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](Nc2ncc([N+](=O)[O-])s2)C1.
What is the InChIKey of cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is NOVBHHWCBHVDSS-RITPCOANSA-N. The full InChI is InChI=1S/C9H11N3O4S/c13-8(14)5-1-2-6(3-5)11-9-10-4-7(17-9)12(15)16/h4-6H,1-3H2,(H,10,11)(H,13,14)/t5-,6+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106322245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).