tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate

C23H41NO4 — CID 160606971

IUPACtert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate
SMILESCCC(=O)CC1CCCCN(C)CCCCC(CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H41NO4/c1-6-20(25)17-19-12-8-10-16-24(5)15-9-7-11-18(22(19)27)13-14-21(26)28-23(2,3)4/h18-19H,6-17H2,1-5H3
InChIKeyTVHZRAAJQYEBRF-UHFFFAOYSA-N
MW395.58 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate

tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate (PubChem CID 160606971) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate
PubChem CID160606971
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Nametert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate
SMILESCCC(=O)CC1CCCCN(C)CCCCC(CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H41NO4/c1-6-20(25)17-19-12-8-10-16-24(5)15-9-7-11-18(22(19)27)13-14-21(26)28-23(2,3)4/h18-19H,6-17H2,1-5H3
InChIKeyTVHZRAAJQYEBRF-UHFFFAOYSA-N
XLogP4.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one
CID 157475644
tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate
CID 122443653
tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate
CID 158907493
tert-butyl 2-[(2S)-1-methylpiperidin-2-yl]acetate
CID 134905805
tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
CID 103244424
tert-butyl 5-(2-oxocyclododecyl)pentanoate
CID 15182772
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane
CID 161459639
tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate
CID 177420366
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate
CID 19930843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate (CID 160606971) is tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate is CCC(=O)CC1CCCCN(C)CCCCC(CCC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate?
The InChIKey is TVHZRAAJQYEBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO4/c1-6-20(25)17-19-12-8-10-16-24(5)15-9-7-11-18(22(19)27)13-14-21(26)28-23(2,3)4/h18-19H,6-17H2,1-5H3.
What are the key properties of tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate?
tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate has a molecular weight of 395.58 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate is sourced from PubChem (CID 160606971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).