trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride

C9H16ClNO4 — CID 71662085

IUPACtrans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIInChI=1S/C9H15NO4.ClH/c1-2-3-9(8(13)14)4-5(9)6(10)7(11)12;/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14);1H/t5-,6-,9-;/m0./s1
InChIKeyPFLHNAZOCYGRKD-MUOXCXKASA-N
MW237.68 g/mol
LogP0.71
Rot. Bonds5

About trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride

trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 71662085) has the molecular formula C9H16ClNO4 and a molecular weight of 237.68 g/mol. Its IUPAC name is trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride
PubChem CID71662085
Molecular FormulaC9H16ClNO4
Molecular Weight237.68 g/mol
Exact Mass237.08
IUPAC Nametrans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIInChI=1S/C9H15NO4.ClH/c1-2-3-9(8(13)14)4-5(9)6(10)7(11)12;/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14);1H/t5-,6-,9-;/m0./s1
InChIKeyPFLHNAZOCYGRKD-MUOXCXKASA-N
XLogP0.71
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride (CID 71662085) is trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride is CCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl.
What is the InChIKey of trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is PFLHNAZOCYGRKD-MUOXCXKASA-N. The full InChI is InChI=1S/C9H15NO4.ClH/c1-2-3-9(8(13)14)4-5(9)6(10)7(11)12;/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14);1H/t5-,6-,9-;/m0./s1.
What are the key properties of trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride?
trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 237.68 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-propylcyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 71662085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).