8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate

C24H40N4O4 — CID 123353310

IUPAC8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
SMILESC#CCN1CCCN(C(=O)OC(C)(C)C)CCN(CC#C)CCCN(C(=O)OCC)CC1
InChIInChI=1S/C24H40N4O4/c1-7-12-25-15-11-17-28(23(30)32-24(4,5)6)21-19-26(13-8-2)14-10-16-27(20-18-25)22(29)31-9-3/h1-2H,9-21H2,3-6H3
InChIKeyWQJLVYBGEPBISC-UHFFFAOYSA-N
MW448.61 g/mol
LogP2.35
Rot. Bonds3

About 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate

8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate (PubChem CID 123353310) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
PubChem CID123353310
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Name8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
SMILESC#CCN1CCCN(C(=O)OC(C)(C)C)CCN(CC#C)CCCN(C(=O)OCC)CC1
InChIInChI=1S/C24H40N4O4/c1-7-12-25-15-11-17-28(23(30)32-24(4,5)6)21-19-26(13-8-2)14-10-16-27(20-18-25)22(29)31-9-3/h1-2H,9-21H2,3-6H3
InChIKeyWQJLVYBGEPBISC-UHFFFAOYSA-N
XLogP2.35
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate
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tert-butyl 4-ethylpiperazine-1-carboxylate
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2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate
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tert-butyl azacyclopentadecane-1-carboxylate
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tert-butyl azetidine-1-carboxylate iodide
CID 86693715
ethyl azetidine-1-carboxylate
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tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate (CID 123353310) is 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate is C#CCN1CCCN(C(=O)OC(C)(C)C)CCN(CC#C)CCCN(C(=O)OCC)CC1.
What is the InChIKey of 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate?
The InChIKey is WQJLVYBGEPBISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-7-12-25-15-11-17-28(23(30)32-24(4,5)6)21-19-26(13-8-2)14-10-16-27(20-18-25)22(29)31-9-3/h1-2H,9-21H2,3-6H3.
What are the key properties of 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate?
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate has a molecular weight of 448.61 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate is sourced from PubChem (CID 123353310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).