cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C7H13N3O2 — CID 68554300

IUPACcis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESNC(N)=N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C7H13N3O2/c8-7(9)10-5-2-1-4(3-5)6(11)12/h4-5H,1-3H2,(H,11,12)(H4,8,9,10)/t4-,5+/m0/s1
InChIKeyZMLVEIBJALBJRV-CRCLSJGQSA-N
MW171.20 g/mol
LogP-0.49
Rot. Bonds2

About cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 68554300) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID68554300
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Namecis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESNC(N)=N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C7H13N3O2/c8-7(9)10-5-2-1-4(3-5)6(11)12/h4-5H,1-3H2,(H,11,12)(H4,8,9,10)/t4-,5+/m0/s1
InChIKeyZMLVEIBJALBJRV-CRCLSJGQSA-N
XLogP-0.49
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 68554300) is cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is NC(N)=N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is ZMLVEIBJALBJRV-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H13N3O2/c8-7(9)10-5-2-1-4(3-5)6(11)12/h4-5H,1-3H2,(H,11,12)(H4,8,9,10)/t4-,5+/m0/s1.
What are the key properties of cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 68554300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).