3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

C12H15N5O2 — CID 155056419

IUPAC3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESC=CC[C@H]1CN(c2c(N)c(=O)c2=O)CC1(C)N=[N+]=[N-]
InChIInChI=1S/C12H15N5O2/c1-3-4-7-5-17(6-12(7,2)15-16-14)9-8(13)10(18)11(9)19/h3,7H,1,4-6,13H2,2H3/t7-,12?/m0/s1
InChIKeyIFHXFCOVFMNCQS-KAJCPDDVSA-N
MW261.29 g/mol
LogP0.95
Rot. Bonds4

About 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 155056419) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID155056419
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESC=CC[C@H]1CN(c2c(N)c(=O)c2=O)CC1(C)N=[N+]=[N-]
InChIInChI=1S/C12H15N5O2/c1-3-4-7-5-17(6-12(7,2)15-16-14)9-8(13)10(18)11(9)19/h3,7H,1,4-6,13H2,2H3/t7-,12?/m0/s1
InChIKeyIFHXFCOVFMNCQS-KAJCPDDVSA-N
XLogP0.95
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 155056419) is 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is C=CC[C@H]1CN(c2c(N)c(=O)c2=O)CC1(C)N=[N+]=[N-].
What is the InChIKey of 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is IFHXFCOVFMNCQS-KAJCPDDVSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-4-7-5-17(6-12(7,2)15-16-14)9-8(13)10(18)11(9)19/h3,7H,1,4-6,13H2,2H3/t7-,12?/m0/s1.
What are the key properties of 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 261.29 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4S)-3-azido-3-methyl-4-prop-2-enylpyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155056419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).