(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C21H27FN4O3 — CID 58254888

IUPAC(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ccc(F)cn4)C1)C(C3)C2
InChIInChI=1S/C21H27FN4O3/c22-15-1-2-17(24-10-15)25-16-3-4-26(11-16)20(28)29-18-13-5-12-6-14(18)9-21(7-12,8-13)19(23)27/h1-2,10,12-14,16,18H,3-9,11H2,(H2,23,27)(H,24,25)/t12?,13?,14?,16-,18?,21?/m1/s1
InChIKeyWBNQPYZWPLBFEM-XMRBXOEBSA-N
MW402.47 g/mol
LogP2.52
Rot. Bonds4

About (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 58254888) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID58254888
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ccc(F)cn4)C1)C(C3)C2
InChIInChI=1S/C21H27FN4O3/c22-15-1-2-17(24-10-15)25-16-3-4-26(11-16)20(28)29-18-13-5-12-6-14(18)9-21(7-12,8-13)19(23)27/h1-2,10,12-14,16,18H,3-9,11H2,(H2,23,27)(H,24,25)/t12?,13?,14?,16-,18?,21?/m1/s1
InChIKeyWBNQPYZWPLBFEM-XMRBXOEBSA-N
XLogP2.52
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 58254888) is (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is NC(=O)C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ccc(F)cn4)C1)C(C3)C2.
What is the InChIKey of (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WBNQPYZWPLBFEM-XMRBXOEBSA-N. The full InChI is InChI=1S/C21H27FN4O3/c22-15-1-2-17(24-10-15)25-16-3-4-26(11-16)20(28)29-18-13-5-12-6-14(18)9-21(7-12,8-13)19(23)27/h1-2,10,12-14,16,18H,3-9,11H2,(H2,23,27)(H,24,25)/t12?,13?,14?,16-,18?,21?/m1/s1.
What are the key properties of (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).