(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

C22H29F3N2O5 — CID 138546257

IUPAC(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
SMILESCOC1=CC(CC[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)=CCC1
InChIInChI=1S/C22H29F3N2O5/c1-32-15-9-5-6-13(12-15)10-11-16-17(20(29)30)27(19(16)28)21(31)26-18(22(23,24)25)14-7-3-2-4-8-14/h6,12,14,16-18H,2-5,7-11H2,1H3,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1
InChIKeyGKFKNWCJBYHMCF-SQNIBIBYSA-N
MW458.48 g/mol
LogP4.15
Rot. Bonds7

About (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

(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 (PubChem CID 138546257) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138546257
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name(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
SMILESCOC1=CC(CC[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)=CCC1
InChIInChI=1S/C22H29F3N2O5/c1-32-15-9-5-6-13(12-15)10-11-16-17(20(29)30)27(19(16)28)21(31)26-18(22(23,24)25)14-7-3-2-4-8-14/h6,12,14,16-18H,2-5,7-11H2,1H3,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1
InChIKeyGKFKNWCJBYHMCF-SQNIBIBYSA-N
XLogP4.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC(CC[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)=CCC1.
What is the InChIKey of (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?
The InChIKey is GKFKNWCJBYHMCF-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H29F3N2O5/c1-32-15-9-5-6-13(12-15)10-11-16-17(20(29)30)27(19(16)28)21(31)26-18(22(23,24)25)14-7-3-2-4-8-14/h6,12,14,16-18H,2-5,7-11H2,1H3,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138546257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).