(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

C18H26FN3O — CID 95278566

IUPAC(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCC[C@H]1CN1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H26FN3O/c1-14(15-6-8-16(19)9-7-15)20-18(23)22-12-4-5-17(22)13-21-10-2-3-11-21/h6-9,14,17H,2-5,10-13H2,1H3,(H,20,23)/t14-,17-/m0/s1
InChIKeyTUHBCZHAOBBSJB-YOEHRIQHSA-N
MW319.42 g/mol
LogP3.16
Rot. Bonds4

About (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 95278566) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID95278566
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCC[C@H]1CN1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H26FN3O/c1-14(15-6-8-16(19)9-7-15)20-18(23)22-12-4-5-17(22)13-21-10-2-3-11-21/h6-9,14,17H,2-5,10-13H2,1H3,(H,20,23)/t14-,17-/m0/s1
InChIKeyTUHBCZHAOBBSJB-YOEHRIQHSA-N
XLogP3.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 95278566) is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is C[C@H](NC(=O)N1CCC[C@H]1CN1CCCC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is TUHBCZHAOBBSJB-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-14(15-6-8-16(19)9-7-15)20-18(23)22-12-4-5-17(22)13-21-10-2-3-11-21/h6-9,14,17H,2-5,10-13H2,1H3,(H,20,23)/t14-,17-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 319.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95278566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).