(3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C14H24N2O6 — CID 59625558

IUPAC(3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCOC(=O)N[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O6/c1-5-21-12(19)15-10-6-9(11(17)18)7-16(8-10)13(20)22-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t9-,10+/m1/s1
InChIKeyDSMXIZZZFFQYRN-ZJUUUORDSA-N
MW316.35 g/mol
LogP1.44
Rot. Bonds3

About (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 59625558) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID59625558
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name(3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCOC(=O)N[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O6/c1-5-21-12(19)15-10-6-9(11(17)18)7-16(8-10)13(20)22-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t9-,10+/m1/s1
InChIKeyDSMXIZZZFFQYRN-ZJUUUORDSA-N
XLogP1.44
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-acetamidopiperidine-3-carboxylic acid
CID 44270778
4-Amino-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
CID 45043169
rac-1-tert-butyl 3-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate
CID 53677987
1-(2-(((Tert-butoxy)carbonyl)amino)ethyl)-2-oxopiperidine-3-carboxylic acid
CID 132312644
Ethyl 4-{[(tert-butoxy)carbonyl]amino}piperidine-3-carboxylate hydrochloride
CID 136575489
1-(2-{[(Tert-butoxy)carbonyl]amino}propanoyl)piperidine-3-carboxylic acid
CID 137704378
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
CID 59625480
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511772
4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511774
4-(3-Fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511777
(3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68512914

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 59625558) is (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCOC(=O)N[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is DSMXIZZZFFQYRN-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-5-21-12(19)15-10-6-9(11(17)18)7-16(8-10)13(20)22-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 59625558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).