N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide

C14H26N2O — CID 57278330

IUPACN-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide
SMILESCC(C)(C)N(C=O)[C@H]1C[C@H]2CCCC[C@H]2CN1
InChIInChI=1S/C14H26N2O/c1-14(2,3)16(10-17)13-8-11-6-4-5-7-12(11)9-15-13/h10-13,15H,4-9H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyOYSOEADLBFGGKM-AGIUHOORSA-N
MW238.37 g/mol
LogP2.37
Rot. Bonds2

About N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide

N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide (PubChem CID 57278330) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide.

Molecular Properties

Compound NameN-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide
PubChem CID57278330
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC NameN-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide
SMILESCC(C)(C)N(C=O)[C@H]1C[C@H]2CCCC[C@H]2CN1
InChIInChI=1S/C14H26N2O/c1-14(2,3)16(10-17)13-8-11-6-4-5-7-12(11)9-15-13/h10-13,15H,4-9H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyOYSOEADLBFGGKM-AGIUHOORSA-N
XLogP2.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide?
The IUPAC name of N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide (CID 57278330) is N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide.
What is the SMILES notation for N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide?
The canonical SMILES for N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide is CC(C)(C)N(C=O)[C@H]1C[C@H]2CCCC[C@H]2CN1.
What is the InChIKey of N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide?
The InChIKey is OYSOEADLBFGGKM-AGIUHOORSA-N. The full InChI is InChI=1S/C14H26N2O/c1-14(2,3)16(10-17)13-8-11-6-4-5-7-12(11)9-15-13/h10-13,15H,4-9H2,1-3H3/t11-,12+,13+/m1/s1.
What are the key properties of N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide?
N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide has a molecular weight of 238.37 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide is sourced from PubChem (CID 57278330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).