(1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate

C23H43NO3 — CID 90855687

IUPAC(1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate
SMILESCC1CC1N(COCC(=O)OC1(C)CCCC(C)(C(C)C)CC1)C(C)(C)C
InChIInChI=1S/C23H43NO3/c1-17(2)22(7)10-9-11-23(8,13-12-22)27-20(25)15-26-16-24(21(4,5)6)19-14-18(19)3/h17-19H,9-16H2,1-8H3
InChIKeyYTXVGUJSRLSJCB-UHFFFAOYSA-N
MW381.60 g/mol
LogP5.40
Rot. Bonds7

About (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate

(1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate (PubChem CID 90855687) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate.

Molecular Properties

Compound Name(1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate
PubChem CID90855687
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name(1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate
SMILESCC1CC1N(COCC(=O)OC1(C)CCCC(C)(C(C)C)CC1)C(C)(C)C
InChIInChI=1S/C23H43NO3/c1-17(2)22(7)10-9-11-23(8,13-12-22)27-20(25)15-26-16-24(21(4,5)6)19-14-18(19)3/h17-19H,9-16H2,1-8H3
InChIKeyYTXVGUJSRLSJCB-UHFFFAOYSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate?
The IUPAC name of (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate (CID 90855687) is (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate.
What is the SMILES notation for (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate?
The canonical SMILES for (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate is CC1CC1N(COCC(=O)OC1(C)CCCC(C)(C(C)C)CC1)C(C)(C)C.
What is the InChIKey of (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate?
The InChIKey is YTXVGUJSRLSJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-17(2)22(7)10-9-11-23(8,13-12-22)27-20(25)15-26-16-24(21(4,5)6)19-14-18(19)3/h17-19H,9-16H2,1-8H3.
What are the key properties of (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate?
(1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate has a molecular weight of 381.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate is sourced from PubChem (CID 90855687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).