(1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C19H27N3O — CID 129378513

IUPAC(1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@@H](NC(=O)N1C[C@H]2CC[C@H]1C2)c1cccc(N2CCCC2)c1
InChIInChI=1S/C19H27N3O/c1-14(20-19(23)22-13-15-7-8-18(22)11-15)16-5-4-6-17(12-16)21-9-2-3-10-21/h4-6,12,14-15,18H,2-3,7-11,13H2,1H3,(H,20,23)/t14-,15+,18+/m1/s1
InChIKeyZXEIJCGFVAMMDI-VKJFTORMSA-N
MW313.44 g/mol
LogP3.54
Rot. Bonds3

About (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129378513) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129378513
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@@H](NC(=O)N1C[C@H]2CC[C@H]1C2)c1cccc(N2CCCC2)c1
InChIInChI=1S/C19H27N3O/c1-14(20-19(23)22-13-15-7-8-18(22)11-15)16-5-4-6-17(12-16)21-9-2-3-10-21/h4-6,12,14-15,18H,2-3,7-11,13H2,1H3,(H,20,23)/t14-,15+,18+/m1/s1
InChIKeyZXEIJCGFVAMMDI-VKJFTORMSA-N
XLogP3.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 129378513) is (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is C[C@@H](NC(=O)N1C[C@H]2CC[C@H]1C2)c1cccc(N2CCCC2)c1.
What is the InChIKey of (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZXEIJCGFVAMMDI-VKJFTORMSA-N. The full InChI is InChI=1S/C19H27N3O/c1-14(20-19(23)22-13-15-7-8-18(22)11-15)16-5-4-6-17(12-16)21-9-2-3-10-21/h4-6,12,14-15,18H,2-3,7-11,13H2,1H3,(H,20,23)/t14-,15+,18+/m1/s1.
What are the key properties of (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 313.44 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129378513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).