tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile

C27H47N3O6 — CID 164595630

IUPACtert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile
SMILESC#N.CC1CC2CC(C)(N(CC(=O)N3CCCC3)C(=O)OC(C)(C)C)C[C@@](OCCOCCO)(C1)C2
InChIInChI=1S/C26H46N2O6.CHN/c1-20-14-21-16-25(5,19-26(15-20,17-21)33-13-12-32-11-10-29)28(23(31)34-24(2,3)4)18-22(30)27-8-6-7-9-27;1-2/h20-21,29H,6-19H2,1-5H3;1H/t20?,21?,25?,26-;/m1./s1
InChIKeyPFHFRKSNENGFTC-FJSXDBFBSA-N
MW509.69 g/mol
LogP3.74
Rot. Bonds9

About tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile

tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile (PubChem CID 164595630) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile
PubChem CID164595630
Molecular FormulaC27H47N3O6
Molecular Weight509.69 g/mol
Exact Mass509.35
IUPAC Nametert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile
SMILESC#N.CC1CC2CC(C)(N(CC(=O)N3CCCC3)C(=O)OC(C)(C)C)C[C@@](OCCOCCO)(C1)C2
InChIInChI=1S/C26H46N2O6.CHN/c1-20-14-21-16-25(5,19-26(15-20,17-21)33-13-12-32-11-10-29)28(23(31)34-24(2,3)4)18-22(30)27-8-6-7-9-27;1-2/h20-21,29H,6-19H2,1-5H3;1H/t20?,21?,25?,26-;/m1./s1
InChIKeyPFHFRKSNENGFTC-FJSXDBFBSA-N
XLogP3.74
TPSA112.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile?
The IUPAC name of tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile (CID 164595630) is tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile.
What is the SMILES notation for tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile?
The canonical SMILES for tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile is C#N.CC1CC2CC(C)(N(CC(=O)N3CCCC3)C(=O)OC(C)(C)C)C[C@@](OCCOCCO)(C1)C2.
What is the InChIKey of tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile?
The InChIKey is PFHFRKSNENGFTC-FJSXDBFBSA-N. The full InChI is InChI=1S/C26H46N2O6.CHN/c1-20-14-21-16-25(5,19-26(15-20,17-21)33-13-12-32-11-10-29)28(23(31)34-24(2,3)4)18-22(30)27-8-6-7-9-27;1-2/h20-21,29H,6-19H2,1-5H3;1H/t20?,21?,25?,26-;/m1./s1.
What are the key properties of tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile?
tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile has a molecular weight of 509.69 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;formonitrile is sourced from PubChem (CID 164595630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).