2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid

C27H41N3O4 — CID 28960185

IUPAC2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C27H41N3O4/c31-26(32)20-23-10-13-30(27(33)22-6-4-5-7-22)21-24(23)11-12-29(25-8-2-1-3-9-25)15-14-28-16-18-34-19-17-28/h1-3,8-9,22-24H,4-7,10-21H2,(H,31,32)/t23-,24-/m0/s1
InChIKeyLPQYSZUGFPPBLY-ZEQRLZLVSA-N
MW471.64 g/mol
LogP3.34
Rot. Bonds10

About 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28960185) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
PubChem CID28960185
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C27H41N3O4/c31-26(32)20-23-10-13-30(27(33)22-6-4-5-7-22)21-24(23)11-12-29(25-8-2-1-3-9-25)15-14-28-16-18-34-19-17-28/h1-3,8-9,22-24H,4-7,10-21H2,(H,31,32)/t23-,24-/m0/s1
InChIKeyLPQYSZUGFPPBLY-ZEQRLZLVSA-N
XLogP3.34
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid (CID 28960185) is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is LPQYSZUGFPPBLY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H41N3O4/c31-26(32)20-23-10-13-30(27(33)22-6-4-5-7-22)21-24(23)11-12-29(25-8-2-1-3-9-25)15-14-28-16-18-34-19-17-28/h1-3,8-9,22-24H,4-7,10-21H2,(H,31,32)/t23-,24-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 471.64 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).