(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C19H29N3O — CID 70799618

IUPAC(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC1CC2CC(C1)CC([C@H](N)C(=O)N1C3CC3C[C@H]1C#N)C2
InChIInChI=1S/C19H29N3O/c1-2-11-3-12-5-13(4-11)7-15(6-12)18(21)19(23)22-16(10-20)8-14-9-17(14)22/h11-18H,2-9,21H2,1H3/t11?,12?,13?,14?,15?,16-,17?,18-/m0/s1
InChIKeyIEBDNRJGPLOBPO-GVGKUMHISA-N
MW315.46 g/mol
LogP2.68
Rot. Bonds3

About (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70799618) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70799618
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC1CC2CC(C1)CC([C@H](N)C(=O)N1C3CC3C[C@H]1C#N)C2
InChIInChI=1S/C19H29N3O/c1-2-11-3-12-5-13(4-11)7-15(6-12)18(21)19(23)22-16(10-20)8-14-9-17(14)22/h11-18H,2-9,21H2,1H3/t11?,12?,13?,14?,15?,16-,17?,18-/m0/s1
InChIKeyIEBDNRJGPLOBPO-GVGKUMHISA-N
XLogP2.68
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70799618) is (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CCC1CC2CC(C1)CC([C@H](N)C(=O)N1C3CC3C[C@H]1C#N)C2.
What is the InChIKey of (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is IEBDNRJGPLOBPO-GVGKUMHISA-N. The full InChI is InChI=1S/C19H29N3O/c1-2-11-3-12-5-13(4-11)7-15(6-12)18(21)19(23)22-16(10-20)8-14-9-17(14)22/h11-18H,2-9,21H2,1H3/t11?,12?,13?,14?,15?,16-,17?,18-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 315.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70799618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).