2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

C21H31N3O4 — CID 147404881

IUPAC2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCCCC(=O)N1C[C@@H](Oc2ccccc2)CC1CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C21H31N3O4/c1-2-6-20(25)24-15-19(28-18-7-4-3-5-8-18)13-17(24)14-22-9-11-23(12-10-22)16-21(26)27/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,26,27)/t17?,19-/m0/s1
InChIKeyDPLZFNPWDAYNRH-NNBQYGFHSA-N
MW389.50 g/mol
LogP1.54
Rot. Bonds8

About 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 147404881) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID147404881
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCCCC(=O)N1C[C@@H](Oc2ccccc2)CC1CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C21H31N3O4/c1-2-6-20(25)24-15-19(28-18-7-4-3-5-8-18)13-17(24)14-22-9-11-23(12-10-22)16-21(26)27/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,26,27)/t17?,19-/m0/s1
InChIKeyDPLZFNPWDAYNRH-NNBQYGFHSA-N
XLogP1.54
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (CID 147404881) is 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is CCCC(=O)N1C[C@@H](Oc2ccccc2)CC1CN1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is DPLZFNPWDAYNRH-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-6-20(25)24-15-19(28-18-7-4-3-5-8-18)13-17(24)14-22-9-11-23(12-10-22)16-21(26)27/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,26,27)/t17?,19-/m0/s1.
What are the key properties of 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 389.50 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4S)-1-butanoyl-4-phenoxypyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 147404881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).