(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid

C11H19NO5 — CID 126623302

IUPAC(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCOC[C@H]1C(=O)O
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-7-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyNFDWYOLYCHSXTO-QMMMGPOBSA-N
MW245.27 g/mol
LogP1.10
Rot. Bonds1

About (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid

(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid (PubChem CID 126623302) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
PubChem CID126623302
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCOC[C@H]1C(=O)O
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-7-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyNFDWYOLYCHSXTO-QMMMGPOBSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176786597
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
CID 103553976
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 155943304
tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate
CID 171613504
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 84709488
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid?
The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid (CID 126623302) is (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid?
The InChIKey is NFDWYOLYCHSXTO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-7-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid?
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid has a molecular weight of 245.27 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid is sourced from PubChem (CID 126623302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).