(3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid

C16H29N3O4 — CID 125455571

IUPAC(3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H]1CNC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H29N3O4/c1-11-10-18(15(22)23-16(2,3)4)5-6-19(11)13-7-12(14(20)21)8-17-9-13/h11-13,17H,5-10H2,1-4H3,(H,20,21)/t11-,12-,13+/m0/s1
InChIKeyCMPIPHCAUVTXMR-RWMBFGLXSA-N
MW327.43 g/mol
LogP0.99
Rot. Bonds2

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

(3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid (PubChem CID 125455571) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid
PubChem CID125455571
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name(3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H]1CNC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H29N3O4/c1-11-10-18(15(22)23-16(2,3)4)5-6-19(11)13-7-12(14(20)21)8-17-9-13/h11-13,17H,5-10H2,1-4H3,(H,20,21)/t11-,12-,13+/m0/s1
InChIKeyCMPIPHCAUVTXMR-RWMBFGLXSA-N
XLogP0.99
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid (CID 125455571) is (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H]1CNC[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid?
The InChIKey is CMPIPHCAUVTXMR-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-11-10-18(15(22)23-16(2,3)4)5-6-19(11)13-7-12(14(20)21)8-17-9-13/h11-13,17H,5-10H2,1-4H3,(H,20,21)/t11-,12-,13+/m0/s1.
What are the key properties of (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid?
(3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 125455571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).