(2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

C20H31N3O2 — CID 124864363

About (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 124864363) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 124864363
• Molecular Formula: C20H31N3O2
• Molecular Weight: 345.49 g/mol
• Exact Mass: 345.24
• IUPAC Name: (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC[C@@H]1CCCN(C(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)C1)[C@@H]1CCCN1
• InChI: InChI=1S/C20H31N3O2/c24-19(15-4-1-7-21-15)22-10-12-3-2-8-23(11-12)20(25)18-16-13-5-6-14(9-13)17(16)18/h12-18,21H,1-11H2,(H,22,24)/t12-,13-,14-,15-,16+,17+/m0/s1
• InChIKey: XSECAKJIEAHCMZ-NQLMQOPMSA-N
• XLogP: 1.39
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.49
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 124864363) is (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is O=C(NC[C@@H]1CCCN(C(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)C1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XSECAKJIEAHCMZ-NQLMQOPMSA-N. The full InChI is InChI=1S/C20H31N3O2/c24-19(15-4-1-7-21-15)22-10-12-3-2-8-23(11-12)20(25)18-16-13-5-6-14(9-13)17(16)18/h12-18,21H,1-11H2,(H,22,24)/t12-,13-,14-,15-,16+,17+/m0/s1.

What are the key properties of (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?

(2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124864363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).