(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate

C24H41NO2 — CID 144994524

IUPAC(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
SMILESCC(C)C1(OC(=O)C(C)(CN)CC(C)(C)C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C24H41NO2/c1-14(2)24(27-21(26)23(6,13-25)12-22(3,4)5)11-17-10-18(24)20-16-8-7-15(9-16)19(17)20/h14-20H,7-13,25H2,1-6H3
InChIKeyCJDPMRYPOOOBEE-UHFFFAOYSA-N
MW375.60 g/mol
LogP5.03
Rot. Bonds5

About (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate

(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate (PubChem CID 144994524) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
PubChem CID144994524
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
SMILESCC(C)C1(OC(=O)C(C)(CN)CC(C)(C)C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C24H41NO2/c1-14(2)24(27-21(26)23(6,13-25)12-22(3,4)5)11-17-10-18(24)20-16-8-7-15(9-16)19(17)20/h14-20H,7-13,25H2,1-6H3
InChIKeyCJDPMRYPOOOBEE-UHFFFAOYSA-N
XLogP5.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 123413634
2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid
CID 170442949
2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 159267701
(2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate
CID 161265344
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161311048
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930
2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111281
(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate
CID 166926178
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;(1-butylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[1-(2-methylpropyl)cyclopentyl] 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate
CID 159464036
(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
CID 153487973
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,2-dimethylbutanoate
CID 158300857

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The IUPAC name of (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate (CID 144994524) is (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate.
What is the SMILES notation for (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The canonical SMILES for (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate is CC(C)C1(OC(=O)C(C)(CN)CC(C)(C)C)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The InChIKey is CJDPMRYPOOOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO2/c1-14(2)24(27-21(26)23(6,13-25)12-22(3,4)5)11-17-10-18(24)20-16-8-7-15(9-16)19(17)20/h14-20H,7-13,25H2,1-6H3.
What are the key properties of (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate?
(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate has a molecular weight of 375.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-(aminomethyl)-2,4,4-trimethylpentanoate is sourced from PubChem (CID 144994524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).