[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C20H27ClN4O3 — CID 67479724

IUPAC[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESNc1cc(Cl)cnc1N[C@@H]1CCN(C(=O)OC2C3CC4C[C@H]2CC(O)(C4)C3)C1
InChIInChI=1S/C20H27ClN4O3/c21-14-5-16(22)18(23-9-14)24-15-1-2-25(10-15)19(26)28-17-12-3-11-4-13(17)8-20(27,6-11)7-12/h5,9,11-13,15,17,27H,1-4,6-8,10,22H2,(H,23,24)/t11?,12-,13?,15+,17?,20?/m0/s1
InChIKeyFOZSWAUXSGQYIR-HLEUPGTGSA-N
MW406.91 g/mol
LogP2.88
Rot. Bonds3

About [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 67479724) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID67479724
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESNc1cc(Cl)cnc1N[C@@H]1CCN(C(=O)OC2C3CC4C[C@H]2CC(O)(C4)C3)C1
InChIInChI=1S/C20H27ClN4O3/c21-14-5-16(22)18(23-9-14)24-15-1-2-25(10-15)19(26)28-17-12-3-11-4-13(17)8-20(27,6-11)7-12/h5,9,11-13,15,17,27H,1-4,6-8,10,22H2,(H,23,24)/t11?,12-,13?,15+,17?,20?/m0/s1
InChIKeyFOZSWAUXSGQYIR-HLEUPGTGSA-N
XLogP2.88
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 67479724) is [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is Nc1cc(Cl)cnc1N[C@@H]1CCN(C(=O)OC2C3CC4C[C@H]2CC(O)(C4)C3)C1.
What is the InChIKey of [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is FOZSWAUXSGQYIR-HLEUPGTGSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c21-14-5-16(22)18(23-9-14)24-15-1-2-25(10-15)19(26)28-17-12-3-11-4-13(17)8-20(27,6-11)7-12/h5,9,11-13,15,17,27H,1-4,6-8,10,22H2,(H,23,24)/t11?,12-,13?,15+,17?,20?/m0/s1.
What are the key properties of [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 406.91 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67479724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).