(5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C25H37N3O3 — CID 143303328

IUPAC(5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)N(c1ccc(C(C)(C)C)cc1)C1CCN(C2CC3CC[C@@H](C2)N3C(=O)O)CC1
InChIInChI=1S/C25H37N3O3/c1-17(29)27(19-7-5-18(6-8-19)25(2,3)4)20-11-13-26(14-12-20)23-15-21-9-10-22(16-23)28(21)24(30)31/h5-8,20-23H,9-16H2,1-4H3,(H,30,31)/t21-,22?,23?/m0/s1
InChIKeyUFFNNAFAONRHDR-UVKLAMSESA-N
MW427.59 g/mol
LogP4.47
Rot. Bonds3

About (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 143303328) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID143303328
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)N(c1ccc(C(C)(C)C)cc1)C1CCN(C2CC3CC[C@@H](C2)N3C(=O)O)CC1
InChIInChI=1S/C25H37N3O3/c1-17(29)27(19-7-5-18(6-8-19)25(2,3)4)20-11-13-26(14-12-20)23-15-21-9-10-22(16-23)28(21)24(30)31/h5-8,20-23H,9-16H2,1-4H3,(H,30,31)/t21-,22?,23?/m0/s1
InChIKeyUFFNNAFAONRHDR-UVKLAMSESA-N
XLogP4.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 143303328) is (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(=O)N(c1ccc(C(C)(C)C)cc1)C1CCN(C2CC3CC[C@@H](C2)N3C(=O)O)CC1.
What is the InChIKey of (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is UFFNNAFAONRHDR-UVKLAMSESA-N. The full InChI is InChI=1S/C25H37N3O3/c1-17(29)27(19-7-5-18(6-8-19)25(2,3)4)20-11-13-26(14-12-20)23-15-21-9-10-22(16-23)28(21)24(30)31/h5-8,20-23H,9-16H2,1-4H3,(H,30,31)/t21-,22?,23?/m0/s1.
What are the key properties of (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 427.59 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 143303328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).