(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid

C12H21NO6 — CID 176825504

IUPAC(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
SMILESCC1(O)CO[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO6/c1-11(2,3)19-10(16)13-5-8(9(14)15)18-7-12(4,17)6-13/h8,17H,5-7H2,1-4H3,(H,14,15)/t8-,12?/m0/s1
InChIKeyDDDUHFRGHPWLKB-KBPLZSHQSA-N
MW275.30 g/mol
LogP0.46
Rot. Bonds1

About (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid

(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid (PubChem CID 176825504) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
PubChem CID176825504
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
SMILESCC1(O)CO[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO6/c1-11(2,3)19-10(16)13-5-8(9(14)15)18-7-12(4,17)6-13/h8,17H,5-7H2,1-4H3,(H,14,15)/t8-,12?/m0/s1
InChIKeyDDDUHFRGHPWLKB-KBPLZSHQSA-N
XLogP0.46
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid with MolForge

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Related Compounds

(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid
CID 171841283
(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid
CID 171841249
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
CID 171841312
tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
CID 59605621
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
8-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-8-azaspiro[5.5]undecane-2-carboxylic acid
CID 162342316
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 156631330
(2R,6S)-6-(dimethylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid
CID 118306516

Frequently Asked Questions

What is the IUPAC name of (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The IUPAC name of (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid (CID 176825504) is (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The canonical SMILES for (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid is CC1(O)CO[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The InChIKey is DDDUHFRGHPWLKB-KBPLZSHQSA-N. The full InChI is InChI=1S/C12H21NO6/c1-11(2,3)19-10(16)13-5-8(9(14)15)18-7-12(4,17)6-13/h8,17H,5-7H2,1-4H3,(H,14,15)/t8-,12?/m0/s1.
What are the key properties of (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid is sourced from PubChem (CID 176825504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).