N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide

C21H29N3O2 — CID 72929466

IUPACN-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCC(C)[C@H]1CN(Cc2ccccc2C#N)C[C@@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C21H29N3O2/c1-15(2)19-13-24(12-18-6-4-3-5-17(18)11-22)14-20(19)23-21(25)16-7-9-26-10-8-16/h3-6,15-16,19-20H,7-10,12-14H2,1-2H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyFXSHTXUTIPZVSP-UXHICEINSA-N
MW355.48 g/mol
LogP2.56
Rot. Bonds5

About N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide

N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 72929466) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID72929466
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCC(C)[C@H]1CN(Cc2ccccc2C#N)C[C@@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C21H29N3O2/c1-15(2)19-13-24(12-18-6-4-3-5-17(18)11-22)14-20(19)23-21(25)16-7-9-26-10-8-16/h3-6,15-16,19-20H,7-10,12-14H2,1-2H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyFXSHTXUTIPZVSP-UXHICEINSA-N
XLogP2.56
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide (CID 72929466) is N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide is CC(C)[C@H]1CN(Cc2ccccc2C#N)C[C@@H]1NC(=O)C1CCOCC1.
What is the InChIKey of N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is FXSHTXUTIPZVSP-UXHICEINSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15(2)19-13-24(12-18-6-4-3-5-17(18)11-22)14-20(19)23-21(25)16-7-9-26-10-8-16/h3-6,15-16,19-20H,7-10,12-14H2,1-2H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 72929466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).