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

C16H29NO5 — CID 11045292

IUPAC2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid
SMILESCC(C)C[C@H]1[C@H](CC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-10(2)8-11-12(9-13(18)19)21-16(6,7)17(11)14(20)22-15(3,4)5/h10-12H,8-9H2,1-7H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyRNRYLAHFBZKLAG-RYUDHWBXSA-N
MW315.41 g/mol
LogP3.25
Rot. Bonds4

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

2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid (PubChem CID 11045292) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid
PubChem CID11045292
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid
SMILESCC(C)C[C@H]1[C@H](CC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-10(2)8-11-12(9-13(18)19)21-16(6,7)17(11)14(20)22-15(3,4)5/h10-12H,8-9H2,1-7H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyRNRYLAHFBZKLAG-RYUDHWBXSA-N
XLogP3.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid (CID 11045292) is 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid is CC(C)C[C@H]1[C@H](CC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid?
The InChIKey is RNRYLAHFBZKLAG-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H29NO5/c1-10(2)8-11-12(9-13(18)19)21-16(6,7)17(11)14(20)22-15(3,4)5/h10-12H,8-9H2,1-7H3,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid?
2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid has a molecular weight of 315.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 11045292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).