(3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane

C21H32F3N3O4 — CID 144899751

IUPAC(3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane
SMILESCC.FC(F)(F)CC1CCCCC1.NC(=O)N1C(=O)[C@H](CC2=CCNC=C2)C1C(=O)O
InChIInChI=1S/C11H13N3O4.C8H13F3.C2H6/c12-11(18)14-8(10(16)17)7(9(14)15)5-6-1-3-13-4-2-6;9-8(10,11)6-7-4-2-1-3-5-7;1-2/h1-3,7-8,13H,4-5H2,(H2,12,18)(H,16,17);7H,1-6H2;1-2H3/t7-,8?;;/m1../s1
InChIKeyNGBURSUZXUSRCI-HMOXCYTFSA-N
MW447.50 g/mol
LogP3.96
Rot. Bonds4

About (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane

(3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane (PubChem CID 144899751) has the molecular formula C21H32F3N3O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane.

Molecular Properties

Compound Name(3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane
PubChem CID144899751
Molecular FormulaC21H32F3N3O4
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Name(3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane
SMILESCC.FC(F)(F)CC1CCCCC1.NC(=O)N1C(=O)[C@H](CC2=CCNC=C2)C1C(=O)O
InChIInChI=1S/C11H13N3O4.C8H13F3.C2H6/c12-11(18)14-8(10(16)17)7(9(14)15)5-6-1-3-13-4-2-6;9-8(10,11)6-7-4-2-1-3-5-7;1-2/h1-3,7-8,13H,4-5H2,(H2,12,18)(H,16,17);7H,1-6H2;1-2H3/t7-,8?;;/m1../s1
InChIKeyNGBURSUZXUSRCI-HMOXCYTFSA-N
XLogP3.96
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 118299674
(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 118303503
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
CID 123296209
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 123374631
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid
CID 123387545
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 123460399
3-[1-(2-Chloro-6-methylcyclohexa-2,4-dien-1-yl)propan-2-yl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123472155
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid
CID 123677678
3-[2-(5-Chloro-2-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123681700
3-[2-(5-Chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123744136
3-[2-(4-Chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123898654
3-[2-(4-Chloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123960577

Frequently Asked Questions

What is the IUPAC name of (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane?
The IUPAC name of (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane (CID 144899751) is (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane.
What is the SMILES notation for (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane?
The canonical SMILES for (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane is CC.FC(F)(F)CC1CCCCC1.NC(=O)N1C(=O)[C@H](CC2=CCNC=C2)C1C(=O)O.
What is the InChIKey of (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane?
The InChIKey is NGBURSUZXUSRCI-HMOXCYTFSA-N. The full InChI is InChI=1S/C11H13N3O4.C8H13F3.C2H6/c12-11(18)14-8(10(16)17)7(9(14)15)5-6-1-3-13-4-2-6;9-8(10,11)6-7-4-2-1-3-5-7;1-2/h1-3,7-8,13H,4-5H2,(H2,12,18)(H,16,17);7H,1-6H2;1-2H3/t7-,8?;;/m1../s1.
What are the key properties of (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane?
(3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane has a molecular weight of 447.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane is sourced from PubChem (CID 144899751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).