(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one

C15H29N3O3 — CID 11066503

IUPAC(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one
SMILESCC1(C)OC[C@H]([C@H]2CC(=O)NCCCNCCCCN2)O1
InChIInChI=1S/C15H29N3O3/c1-15(2)20-11-13(21-15)12-10-14(19)18-9-5-7-16-6-3-4-8-17-12/h12-13,16-17H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyDKMYDMQUWISKKE-CHWSQXEVSA-N
MW299.42 g/mol
LogP0.38
Rot. Bonds1

About (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one (PubChem CID 11066503) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one
PubChem CID11066503
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one
SMILESCC1(C)OC[C@H]([C@H]2CC(=O)NCCCNCCCCN2)O1
InChIInChI=1S/C15H29N3O3/c1-15(2)20-11-13(21-15)12-10-14(19)18-9-5-7-16-6-3-4-8-17-12/h12-13,16-17H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyDKMYDMQUWISKKE-CHWSQXEVSA-N
XLogP0.38
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one (CID 11066503) is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one is CC1(C)OC[C@H]([C@H]2CC(=O)NCCCNCCCCN2)O1.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one?
The InChIKey is DKMYDMQUWISKKE-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-15(2)20-11-13(21-15)12-10-14(19)18-9-5-7-16-6-3-4-8-17-12/h12-13,16-17H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one?
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one has a molecular weight of 299.42 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 11066503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).