cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid

C14H21N3O5 — CID 154906253

IUPACcis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid
SMILESCCn1cncc1CNC(=O)[C@H]1CC[C@@H](C(=O)O)C1.O=CO
InChIInChI=1S/C13H19N3O3.CH2O2/c1-2-16-8-14-6-11(16)7-15-12(17)9-3-4-10(5-9)13(18)19;2-1-3/h6,8-10H,2-5,7H2,1H3,(H,15,17)(H,18,19);1H,(H,2,3)/t9-,10+;/m0./s1
InChIKeyWQFWEJQKFDCNGD-BAUSSPIASA-N
MW311.34 g/mol
LogP0.72
Rot. Bonds5

About cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid

cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid (PubChem CID 154906253) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid
PubChem CID154906253
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Namecis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid
SMILESCCn1cncc1CNC(=O)[C@H]1CC[C@@H](C(=O)O)C1.O=CO
InChIInChI=1S/C13H19N3O3.CH2O2/c1-2-16-8-14-6-11(16)7-15-12(17)9-3-4-10(5-9)13(18)19;2-1-3/h6,8-10H,2-5,7H2,1H3,(H,15,17)(H,18,19);1H,(H,2,3)/t9-,10+;/m0./s1
InChIKeyWQFWEJQKFDCNGD-BAUSSPIASA-N
XLogP0.72
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid?
The IUPAC name of cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid (CID 154906253) is cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid?
The canonical SMILES for cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid is CCn1cncc1CNC(=O)[C@H]1CC[C@@H](C(=O)O)C1.O=CO.
What is the InChIKey of cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid?
The InChIKey is WQFWEJQKFDCNGD-BAUSSPIASA-N. The full InChI is InChI=1S/C13H19N3O3.CH2O2/c1-2-16-8-14-6-11(16)7-15-12(17)9-3-4-10(5-9)13(18)19;2-1-3/h6,8-10H,2-5,7H2,1H3,(H,15,17)(H,18,19);1H,(H,2,3)/t9-,10+;/m0./s1.
What are the key properties of cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid?
cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid has a molecular weight of 311.34 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(3-ethylimidazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid;formic acid is sourced from PubChem (CID 154906253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).