(2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C15H27NO6 — CID 42552895

IUPAC(2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCCOC1(OCC)CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1
InChIInChI=1S/C15H27NO6/c1-6-20-15(21-7-2)8-9-16(11(10-15)12(17)18)13(19)22-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,18)/t11-/m1/s1
InChIKeyXXSYJWAGVUPLGD-LLVKDONJSA-N
MW317.38 g/mol
LogP2.24
Rot. Bonds5

About (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

(2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 42552895) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
PubChem CID42552895
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCCOC1(OCC)CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1
InChIInChI=1S/C15H27NO6/c1-6-20-15(21-7-2)8-9-16(11(10-15)12(17)18)13(19)22-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,18)/t11-/m1/s1
InChIKeyXXSYJWAGVUPLGD-LLVKDONJSA-N
XLogP2.24
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid
CID 97301654
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-trimethylsilyloxypiperidine-2-carboxylic acid
CID 166454786
(2R)-1-ethoxycarbonyl-4,4-dimethylpiperidine-2-carboxylic acid
CID 57186307
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
CID 158104124
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 42552895) is (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CCOC1(OCC)CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The InChIKey is XXSYJWAGVUPLGD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H27NO6/c1-6-20-15(21-7-2)8-9-16(11(10-15)12(17)18)13(19)22-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
(2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 42552895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).