(5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide

C20H33N3O2 — CID 100892066

IUPAC(5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@H]1CCN(C(C)C)C1)(C3)C2
InChIInChI=1S/C20H33N3O2/c1-13(2)23-5-4-17(11-23)21-18(25)19-7-15-6-16(8-19)10-20(9-15,12-19)22-14(3)24/h13,15-17H,4-12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16+,17-,19?,20?/m0/s1
InChIKeyWJVCZYBQNLMLQH-JTMYGCHMSA-N
MW347.50 g/mol
LogP2.06
Rot. Bonds4

About (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide

(5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide (PubChem CID 100892066) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide
PubChem CID100892066
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name(5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@H]1CCN(C(C)C)C1)(C3)C2
InChIInChI=1S/C20H33N3O2/c1-13(2)23-5-4-17(11-23)21-18(25)19-7-15-6-16(8-19)10-20(9-15,12-19)22-14(3)24/h13,15-17H,4-12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16+,17-,19?,20?/m0/s1
InChIKeyWJVCZYBQNLMLQH-JTMYGCHMSA-N
XLogP2.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide (CID 100892066) is (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@H]1CCN(C(C)C)C1)(C3)C2.
What is the InChIKey of (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide?
The InChIKey is WJVCZYBQNLMLQH-JTMYGCHMSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-13(2)23-5-4-17(11-23)21-18(25)19-7-15-6-16(8-19)10-20(9-15,12-19)22-14(3)24/h13,15-17H,4-12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16+,17-,19?,20?/m0/s1.
What are the key properties of (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide?
(5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 347.50 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-acetamido-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 100892066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).