(5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide

C19H28N4O — CID 22888066

IUPAC(5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
SMILESO=C(NC1CCN(CCc2ccccc2)C1)N1CCN2CC[C@H]1C2
InChIInChI=1S/C19H28N4O/c24-19(23-13-12-22-11-8-18(23)15-22)20-17-7-10-21(14-17)9-6-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,20,24)/t17?,18-/m0/s1
InChIKeyFUPFSMHUTZZPOH-ZVAWYAOSSA-N
MW328.46 g/mol
LogP1.40
Rot. Bonds4

About (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide

(5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide (PubChem CID 22888066) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide.

Molecular Properties

Compound Name(5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
PubChem CID22888066
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
SMILESO=C(NC1CCN(CCc2ccccc2)C1)N1CCN2CC[C@H]1C2
InChIInChI=1S/C19H28N4O/c24-19(23-13-12-22-11-8-18(23)15-22)20-17-7-10-21(14-17)9-6-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,20,24)/t17?,18-/m0/s1
InChIKeyFUPFSMHUTZZPOH-ZVAWYAOSSA-N
XLogP1.40
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide with MolForge

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Related Compounds

[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
N-[1-(2-phenylethyl)pyrrolidin-3-yl]-9H-fluorene-9-carboxamide
CID 22888133
N-methyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]acetamide
CID 61212881
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethanol
CID 61212508
(2R)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]propan-1-ol
CID 114986909
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
5-methyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-azatricyclo[3.3.1.13,7]decane-3-carboxamide
CID 70176418
oxalic acid;N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 118877840
oxalic acid;bis(N-[1-(2-phenylethyl)piperidin-4-yl]propanamide)
CID 146470915
(2S)-2-amino-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;dihydrochloride
CID 119844586
N-cyclopropyl-2-[4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]acetamide
CID 56893950

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The IUPAC name of (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide (CID 22888066) is (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide.
What is the SMILES notation for (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The canonical SMILES for (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide is O=C(NC1CCN(CCc2ccccc2)C1)N1CCN2CC[C@H]1C2.
What is the InChIKey of (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The InChIKey is FUPFSMHUTZZPOH-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H28N4O/c24-19(23-13-12-22-11-8-18(23)15-22)20-17-7-10-21(14-17)9-6-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,20,24)/t17?,18-/m0/s1.
What are the key properties of (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
(5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide is sourced from PubChem (CID 22888066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).