[4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate

C27H37F3N4O8 — CID 174179339

IUPAC[4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate
SMILESCCOC(O)C1[C@@H](Cc2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C27H37F3N4O8/c1-4-40-24(37)20-18(12-16-10-11-31-19(13-16)32-26(39)42-14-41-23(36)15(2)3)22(35)34(20)25(38)33-21(27(28,29)30)17-8-6-5-7-9-17/h10-11,13,15,17-18,20-21,24,37H,4-9,12,14H2,1-3H3,(H,33,38)(H,31,32,39)/t18-,20?,21+,24?/m1/s1
InChIKeyRCBVRHJRJAWVCJ-ORMLZTFFSA-N
MW602.61 g/mol
LogP3.73
Rot. Bonds11

About [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate

[4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate (PubChem CID 174179339) has the molecular formula C27H37F3N4O8 and a molecular weight of 602.61 g/mol. Its IUPAC name is [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate
PubChem CID174179339
Molecular FormulaC27H37F3N4O8
Molecular Weight602.61 g/mol
Exact Mass602.26
IUPAC Name[4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate
SMILESCCOC(O)C1[C@@H](Cc2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C27H37F3N4O8/c1-4-40-24(37)20-18(12-16-10-11-31-19(13-16)32-26(39)42-14-41-23(36)15(2)3)22(35)34(20)25(38)33-21(27(28,29)30)17-8-6-5-7-9-17/h10-11,13,15,17-18,20-21,24,37H,4-9,12,14H2,1-3H3,(H,33,38)(H,31,32,39)/t18-,20?,21+,24?/m1/s1
InChIKeyRCBVRHJRJAWVCJ-ORMLZTFFSA-N
XLogP3.73
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate?
The IUPAC name of [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate (CID 174179339) is [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate.
What is the SMILES notation for [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate?
The canonical SMILES for [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate is CCOC(O)C1[C@@H](Cc2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate?
The InChIKey is RCBVRHJRJAWVCJ-ORMLZTFFSA-N. The full InChI is InChI=1S/C27H37F3N4O8/c1-4-40-24(37)20-18(12-16-10-11-31-19(13-16)32-26(39)42-14-41-23(36)15(2)3)22(35)34(20)25(38)33-21(27(28,29)30)17-8-6-5-7-9-17/h10-11,13,15,17-18,20-21,24,37H,4-9,12,14H2,1-3H3,(H,33,38)(H,31,32,39)/t18-,20?,21+,24?/m1/s1.
What are the key properties of [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate?
[4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate has a molecular weight of 602.61 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[ethoxy(hydroxy)methyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]carbamoyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 174179339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).