(1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile

C17H26N2O — CID 121420299

IUPAC(1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=C(C1[C@H]2CC2C[C@H]1C#N)[C@@H](N)C1(CO)CCCCC1
InChIInChI=1S/C17H26N2O/c1-11(15-13(9-18)7-12-8-14(12)15)16(19)17(10-20)5-3-2-4-6-17/h12-16,20H,1-8,10,19H2/t12?,13-,14-,15?,16+/m0/s1
InChIKeyKXFUAPQFMYFGRL-BEBHXBEKSA-N
MW274.41 g/mol
LogP2.61
Rot. Bonds4

About (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile

(1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 121420299) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID121420299
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=C(C1[C@H]2CC2C[C@H]1C#N)[C@@H](N)C1(CO)CCCCC1
InChIInChI=1S/C17H26N2O/c1-11(15-13(9-18)7-12-8-14(12)15)16(19)17(10-20)5-3-2-4-6-17/h12-16,20H,1-8,10,19H2/t12?,13-,14-,15?,16+/m0/s1
InChIKeyKXFUAPQFMYFGRL-BEBHXBEKSA-N
XLogP2.61
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile (CID 121420299) is (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile is C=C(C1[C@H]2CC2C[C@H]1C#N)[C@@H](N)C1(CO)CCCCC1.
What is the InChIKey of (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is KXFUAPQFMYFGRL-BEBHXBEKSA-N. The full InChI is InChI=1S/C17H26N2O/c1-11(15-13(9-18)7-12-8-14(12)15)16(19)17(10-20)5-3-2-4-6-17/h12-16,20H,1-8,10,19H2/t12?,13-,14-,15?,16+/m0/s1.
What are the key properties of (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 274.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 121420299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).