(3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C13H22N2O7 — CID 10336010

IUPAC(3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O7/c1-6(16)14-10-9(18)8(17)7(11(19)20)5-15(10)12(21)22-13(2,3)4/h7-10,17-18H,5H2,1-4H3,(H,14,16)(H,19,20)/t7-,8-,9+,10+/m1/s1
InChIKeyCBXPKIRBNLQSRQ-IMSYWVGJSA-N
MW318.33 g/mol
LogP-0.88
Rot. Bonds2

About (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 10336010) has the molecular formula C13H22N2O7 and a molecular weight of 318.33 g/mol. Its IUPAC name is (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID10336010
Molecular FormulaC13H22N2O7
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name(3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O7/c1-6(16)14-10-9(18)8(17)7(11(19)20)5-15(10)12(21)22-13(2,3)4/h7-10,17-18H,5H2,1-4H3,(H,14,16)(H,19,20)/t7-,8-,9+,10+/m1/s1
InChIKeyCBXPKIRBNLQSRQ-IMSYWVGJSA-N
XLogP-0.88
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carboxylic acid
CID 83920038
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 10336010) is (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](C(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is CBXPKIRBNLQSRQ-IMSYWVGJSA-N. The full InChI is InChI=1S/C13H22N2O7/c1-6(16)14-10-9(18)8(17)7(11(19)20)5-15(10)12(21)22-13(2,3)4/h7-10,17-18H,5H2,1-4H3,(H,14,16)(H,19,20)/t7-,8-,9+,10+/m1/s1.
What are the key properties of (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of -0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-6-acetamido-4,5-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 10336010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).