(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid

C19H24FN3O5 — CID 118303503

IUPAC(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)N[C@H](CF)C1CCCCC1
InChIInChI=1S/C19H24FN3O5/c20-10-14(12-4-2-1-3-5-12)22-19(28)23-16(18(26)27)13(17(23)25)8-11-6-7-21-15(24)9-11/h6-7,9,12-14,16H,1-5,8,10H2,(H,21,24)(H,22,28)(H,26,27)/t13-,14-,16+/m1/s1
InChIKeyJMBCBOZJTXBBNP-FMKPAKJESA-N
MW393.42 g/mol
LogP1.46
Rot. Bonds6

About (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid

(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid (PubChem CID 118303503) has the molecular formula C19H24FN3O5 and a molecular weight of 393.42 g/mol. Its IUPAC name is (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
PubChem CID118303503
Molecular FormulaC19H24FN3O5
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)N[C@H](CF)C1CCCCC1
InChIInChI=1S/C19H24FN3O5/c20-10-14(12-4-2-1-3-5-12)22-19(28)23-16(18(26)27)13(17(23)25)8-11-6-7-21-15(24)9-11/h6-7,9,12-14,16H,1-5,8,10H2,(H,21,24)(H,22,28)(H,26,27)/t13-,14-,16+/m1/s1
InChIKeyJMBCBOZJTXBBNP-FMKPAKJESA-N
XLogP1.46
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid with MolForge

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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
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]-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-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid
CID 123677678
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
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 124004878
3-[2-(2-Chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 124029510
(2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 126555155
(2S,3R)-3-(2-cyclohexa-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 138546228
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(5-methoxycyclohexa-1,5-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 138546257

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The IUPAC name of (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) is (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)N[C@H](CF)C1CCCCC1.
What is the InChIKey of (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The InChIKey is JMBCBOZJTXBBNP-FMKPAKJESA-N. The full InChI is InChI=1S/C19H24FN3O5/c20-10-14(12-4-2-1-3-5-12)22-19(28)23-16(18(26)27)13(17(23)25)8-11-6-7-21-15(24)9-11/h6-7,9,12-14,16H,1-5,8,10H2,(H,21,24)(H,22,28)(H,26,27)/t13-,14-,16+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 118303503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).