cyclobutyl 2,2,2-triaminoacetate

C6H13N3O2 — CID 163606846

IUPACcyclobutyl 2,2,2-triaminoacetate
SMILESNC(N)(N)C(=O)OC1CCC1
InChIInChI=1S/C6H13N3O2/c7-6(8,9)5(10)11-4-2-1-3-4/h4H,1-3,7-9H2
InChIKeyHCNLQVLNLVXQON-UHFFFAOYSA-N
MW159.19 g/mol
LogP-1.39
Rot. Bonds2

About cyclobutyl 2,2,2-triaminoacetate

cyclobutyl 2,2,2-triaminoacetate (PubChem CID 163606846) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is cyclobutyl 2,2,2-triaminoacetate.

Molecular Properties

Compound Namecyclobutyl 2,2,2-triaminoacetate
PubChem CID163606846
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Namecyclobutyl 2,2,2-triaminoacetate
SMILESNC(N)(N)C(=O)OC1CCC1
InChIInChI=1S/C6H13N3O2/c7-6(8,9)5(10)11-4-2-1-3-4/h4H,1-3,7-9H2
InChIKeyHCNLQVLNLVXQON-UHFFFAOYSA-N
XLogP-1.39
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl (2S)-2-aminopropanoate
CID 45086620
cyclopentyl 2-amino-2-phenylpropanoate
CID 62488557
cyclohexyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 155589409
cyclobutyl carbonofluoridate
CID 126746202
cycloheptyl 2-bromo-2,2-difluoroacetate
CID 135281025
cyclopentyl 3-amino-2-chloro-2-methylpropanoate
CID 175628072
cyclohexyl 2,2,3,3,4-pentamethylpentanoate
CID 149014759
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
spiro[4.5]decan-8-yl 2-amino-2-methylpropanoate
CID 162724749
cyclobutyl 2,3-dimethylpentanoate
CID 174713613
bis(cyclobutyl 2-methylpropanoate);propan-2-yl 2-methylpropanoate
CID 160656164
cyclobutyl 2,3-dihydroxypropanoate
CID 141365540

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2,2,2-triaminoacetate?
The IUPAC name of cyclobutyl 2,2,2-triaminoacetate (CID 163606846) is cyclobutyl 2,2,2-triaminoacetate.
What is the SMILES notation for cyclobutyl 2,2,2-triaminoacetate?
The canonical SMILES for cyclobutyl 2,2,2-triaminoacetate is NC(N)(N)C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2,2,2-triaminoacetate?
The InChIKey is HCNLQVLNLVXQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c7-6(8,9)5(10)11-4-2-1-3-4/h4H,1-3,7-9H2.
What are the key properties of cyclobutyl 2,2,2-triaminoacetate?
cyclobutyl 2,2,2-triaminoacetate has a molecular weight of 159.19 g/mol, XLogP of -1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2,2,2-triaminoacetate is sourced from PubChem (CID 163606846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).