2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid

C20H37N3O3 — CID 28959570

IUPAC2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CC[C@H]1CN(C(=O)C2CCCC2)CC[C@H]1CC(=O)O
InChIInChI=1S/C20H37N3O3/c1-21(2)12-13-22(3)10-8-18-15-23(11-9-17(18)14-19(24)25)20(26)16-6-4-5-7-16/h16-18H,4-15H2,1-3H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyJWFCXGMTRKASPX-ROUUACIJSA-N
MW367.53 g/mol
LogP2.00
Rot. Bonds9

About 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959570) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959570
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Name2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CC[C@H]1CN(C(=O)C2CCCC2)CC[C@H]1CC(=O)O
InChIInChI=1S/C20H37N3O3/c1-21(2)12-13-22(3)10-8-18-15-23(11-9-17(18)14-19(24)25)20(26)16-6-4-5-7-16/h16-18H,4-15H2,1-3H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyJWFCXGMTRKASPX-ROUUACIJSA-N
XLogP2.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid (CID 28959570) is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid is CN(C)CCN(C)CC[C@H]1CN(C(=O)C2CCCC2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is JWFCXGMTRKASPX-ROUUACIJSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-21(2)12-13-22(3)10-8-18-15-23(11-9-17(18)14-19(24)25)20(26)16-6-4-5-7-16/h16-18H,4-15H2,1-3H3,(H,24,25)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 367.53 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).