(2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate

C21H36N2O4 — CID 166858188

IUPAC(2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)OC1CC2C(=O)CCCCCCCCCCCC(=O)C2C1
InChIInChI=1S/C21H36N2O4/c22-12-13-23-21(26)27-16-14-17-18(15-16)20(25)11-9-7-5-3-1-2-4-6-8-10-19(17)24/h16-18H,1-15,22H2,(H,23,26)
InChIKeyMHQXNEGVPASFAK-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.51
Rot. Bonds3

About (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate

(2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate (PubChem CID 166858188) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name(2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate
PubChem CID166858188
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name(2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)OC1CC2C(=O)CCCCCCCCCCCC(=O)C2C1
InChIInChI=1S/C21H36N2O4/c22-12-13-23-21(26)27-16-14-17-18(15-16)20(25)11-9-7-5-3-1-2-4-6-8-10-19(17)24/h16-18H,1-15,22H2,(H,23,26)
InChIKeyMHQXNEGVPASFAK-UHFFFAOYSA-N
XLogP3.51
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate?
The IUPAC name of (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate (CID 166858188) is (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate.
What is the SMILES notation for (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate?
The canonical SMILES for (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate is NCCNC(=O)OC1CC2C(=O)CCCCCCCCCCCC(=O)C2C1.
What is the InChIKey of (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate?
The InChIKey is MHQXNEGVPASFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4/c22-12-13-23-21(26)27-16-14-17-18(15-16)20(25)11-9-7-5-3-1-2-4-6-8-10-19(17)24/h16-18H,1-15,22H2,(H,23,26).
What are the key properties of (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate?
(2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate has a molecular weight of 380.53 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,14-dioxo-17-bicyclo[13.3.0]octadecanyl) N-(2-aminoethyl)carbamate is sourced from PubChem (CID 166858188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).