2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid

C19H33NO5 — CID 11002755

IUPAC2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CC(=O)O)OC1(C)C
InChIInChI=1S/C19H33NO5/c1-18(2,3)25-17(23)20-14(11-13-9-7-6-8-10-13)15(12-16(21)22)24-19(20,4)5/h13-15H,6-12H2,1-5H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyIHRNSHSPNRZZAQ-GJZGRUSLSA-N
MW355.48 g/mol
LogP4.17
Rot. Bonds4

About 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid

2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid (PubChem CID 11002755) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid
PubChem CID11002755
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Name2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CC(=O)O)OC1(C)C
InChIInChI=1S/C19H33NO5/c1-18(2,3)25-17(23)20-14(11-13-9-7-6-8-10-13)15(12-16(21)22)24-19(20,4)5/h13-15H,6-12H2,1-5H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyIHRNSHSPNRZZAQ-GJZGRUSLSA-N
XLogP4.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid (CID 11002755) is 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CC(=O)O)OC1(C)C.
What is the InChIKey of 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid?
The InChIKey is IHRNSHSPNRZZAQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H33NO5/c1-18(2,3)25-17(23)20-14(11-13-9-7-6-8-10-13)15(12-16(21)22)24-19(20,4)5/h13-15H,6-12H2,1-5H3,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid?
2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid has a molecular weight of 355.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 11002755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).