(3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine

C13H23N5O — CID 167958011

IUPAC(3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CN(C2CCOCC2)C[C@@H]1n1ccnn1
InChIInChI=1S/C13H23N5O/c1-16(2)12-9-17(11-3-7-19-8-4-11)10-13(12)18-6-5-14-15-18/h5-6,11-13H,3-4,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyCWZMBBPUFPGSLO-OLZOCXBDSA-N
MW265.36 g/mol
LogP0.24
Rot. Bonds3

About (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine

(3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine (PubChem CID 167958011) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine
PubChem CID167958011
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name(3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CN(C2CCOCC2)C[C@@H]1n1ccnn1
InChIInChI=1S/C13H23N5O/c1-16(2)12-9-17(11-3-7-19-8-4-11)10-13(12)18-6-5-14-15-18/h5-6,11-13H,3-4,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyCWZMBBPUFPGSLO-OLZOCXBDSA-N
XLogP0.24
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N,N-dimethyl-4-(triazol-1-yl)pyrrolidin-3-amine
CID 154761741
1-[1-(oxan-4-ylmethyl)azetidin-3-yl]triazole
CID 121183831
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 154793793
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(5-methylfuro[3,2-b]pyridin-2-yl)methanone
CID 154762023
1-(1-cyclobutylpyrrolidin-3-yl)triazole
CID 121183629
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone
CID 154762028
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-methylimidazo[1,2-a]pyridin-7-yl)methanone
CID 167789108
3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexane
CID 142298599
4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine
CID 171150058
(3S,5R)-3,5-dimethyl-1-(oxan-4-yl)piperazine
CID 130988137
(4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97413240
cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride
CID 165454679

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine (CID 167958011) is (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine is CN(C)[C@@H]1CN(C2CCOCC2)C[C@@H]1n1ccnn1.
What is the InChIKey of (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine?
The InChIKey is CWZMBBPUFPGSLO-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H23N5O/c1-16(2)12-9-17(11-3-7-19-8-4-11)10-13(12)18-6-5-14-15-18/h5-6,11-13H,3-4,7-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine?
(3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine has a molecular weight of 265.36 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N,N-dimethyl-1-(oxan-4-yl)-4-(triazol-1-yl)pyrrolidin-3-amine is sourced from PubChem (CID 167958011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).