(1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C11H18N2O2 — CID 170305389

IUPAC(1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=C[C@H](C)[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)O
InChIInChI=1S/C11H18N2O2/c1-3-7(2)10-9-5-4-8(6-12-10)13(9)11(14)15/h3,7-10,12H,1,4-6H2,2H3,(H,14,15)/t7-,8+,9-,10-/m0/s1
InChIKeyOHARJYZMOIXBSO-JXUBOQSCSA-N
MW210.28 g/mol
LogP1.29
Rot. Bonds2

About (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170305389) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID170305389
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=C[C@H](C)[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)O
InChIInChI=1S/C11H18N2O2/c1-3-7(2)10-9-5-4-8(6-12-10)13(9)11(14)15/h3,7-10,12H,1,4-6H2,2H3,(H,14,15)/t7-,8+,9-,10-/m0/s1
InChIKeyOHARJYZMOIXBSO-JXUBOQSCSA-N
XLogP1.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170305389) is (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C=C[C@H](C)[C@@H]1NC[C@H]2CC[C@@H]1N2C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is OHARJYZMOIXBSO-JXUBOQSCSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-7(2)10-9-5-4-8(6-12-10)13(9)11(14)15/h3,7-10,12H,1,4-6H2,2H3,(H,14,15)/t7-,8+,9-,10-/m0/s1.
What are the key properties of (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 210.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170305389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).