2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid

C10H15NO4 — CID 67799767

IUPAC2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CCC(C(=O)O)C([C@H](N)C(=O)O)C1
InChIInChI=1S/C10H15NO4/c1-5-2-3-6(9(12)13)7(4-5)8(11)10(14)15/h6-8H,1-4,11H2,(H,12,13)(H,14,15)/t6?,7?,8-/m0/s1
InChIKeyQHYXFGUJHCDNBE-RRQHEKLDSA-N
MW213.23 g/mol
LogP0.46
Rot. Bonds3

About 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid

2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid (PubChem CID 67799767) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid
PubChem CID67799767
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CCC(C(=O)O)C([C@H](N)C(=O)O)C1
InChIInChI=1S/C10H15NO4/c1-5-2-3-6(9(12)13)7(4-5)8(11)10(14)15/h6-8H,1-4,11H2,(H,12,13)(H,14,15)/t6?,7?,8-/m0/s1
InChIKeyQHYXFGUJHCDNBE-RRQHEKLDSA-N
XLogP0.46
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid (CID 67799767) is 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid is C=C1CCC(C(=O)O)C([C@H](N)C(=O)O)C1.
What is the InChIKey of 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid?
The InChIKey is QHYXFGUJHCDNBE-RRQHEKLDSA-N. The full InChI is InChI=1S/C10H15NO4/c1-5-2-3-6(9(12)13)7(4-5)8(11)10(14)15/h6-8H,1-4,11H2,(H,12,13)(H,14,15)/t6?,7?,8-/m0/s1.
What are the key properties of 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid?
2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(carboxy)methyl]-4-methylidenecyclohexane-1-carboxylic acid is sourced from PubChem (CID 67799767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).