(2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid

C11H19N3O4S — CID 175718498

IUPAC(2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid
SMILESCC(C)OC(=O)N[C@H]1CC[C@H](C(N)=S)N(C(=O)O)C1
InChIInChI=1S/C11H19N3O4S/c1-6(2)18-10(15)13-7-3-4-8(9(12)19)14(5-7)11(16)17/h6-8H,3-5H2,1-2H3,(H2,12,19)(H,13,15)(H,16,17)/t7-,8+/m0/s1
InChIKeyJUSKMOMLRVJPFN-JGVFFNPUSA-N
MW289.36 g/mol
LogP0.92
Rot. Bonds3

About (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid

(2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid (PubChem CID 175718498) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid
PubChem CID175718498
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name(2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid
SMILESCC(C)OC(=O)N[C@H]1CC[C@H](C(N)=S)N(C(=O)O)C1
InChIInChI=1S/C11H19N3O4S/c1-6(2)18-10(15)13-7-3-4-8(9(12)19)14(5-7)11(16)17/h6-8H,3-5H2,1-2H3,(H2,12,19)(H,13,15)(H,16,17)/t7-,8+/m0/s1
InChIKeyJUSKMOMLRVJPFN-JGVFFNPUSA-N
XLogP0.92
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid (CID 175718498) is (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid is CC(C)OC(=O)N[C@H]1CC[C@H](C(N)=S)N(C(=O)O)C1.
What is the InChIKey of (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid?
The InChIKey is JUSKMOMLRVJPFN-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-6(2)18-10(15)13-7-3-4-8(9(12)19)14(5-7)11(16)17/h6-8H,3-5H2,1-2H3,(H2,12,19)(H,13,15)(H,16,17)/t7-,8+/m0/s1.
What are the key properties of (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid?
(2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 175718498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).