(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid

C17H30N2O4 — CID 124634106

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C[C@@H]1CC1CCNCC1
InChIInChI=1S/C17H30N2O4/c1-17(2,3)23-16(22)19-9-6-13(15(20)21)11-14(19)10-12-4-7-18-8-5-12/h12-14,18H,4-11H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyLDSNWKWVHNXNSN-KBPBESRZSA-N
MW326.44 g/mol
LogP2.48
Rot. Bonds3

About (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 124634106) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid
PubChem CID124634106
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C[C@@H]1CC1CCNCC1
InChIInChI=1S/C17H30N2O4/c1-17(2,3)23-16(22)19-9-6-13(15(20)21)11-14(19)10-12-4-7-18-8-5-12/h12-14,18H,4-11H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyLDSNWKWVHNXNSN-KBPBESRZSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-O-tert-butyl 4-O-methyl 2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
CID 53404805
1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
CID 124634113
tert-butyl (2S)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155822623
tert-butyl (2R)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155820775
tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246835
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
CID 178201698
2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731611
(2S,4S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 146148517
2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 83903170
tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107255197
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid (CID 124634106) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C[C@@H]1CC1CCNCC1.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is LDSNWKWVHNXNSN-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-17(2,3)23-16(22)19-9-6-13(15(20)21)11-14(19)10-12-4-7-18-8-5-12/h12-14,18H,4-11H2,1-3H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid?
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 326.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 124634106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).