1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C16H29N3O4 — CID 119903899

IUPAC1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CN1CCOC(CNC(=O)CN2CCC(C(=O)O)C2)C1
InChIInChI=1S/C16H29N3O4/c1-12(2)8-19-5-6-23-14(10-19)7-17-15(20)11-18-4-3-13(9-18)16(21)22/h12-14H,3-11H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyJCKMLTUDGRFQDF-UHFFFAOYSA-N
MW327.43 g/mol
LogP-0.13
Rot. Bonds7

About 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119903899) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID119903899
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CN1CCOC(CNC(=O)CN2CCC(C(=O)O)C2)C1
InChIInChI=1S/C16H29N3O4/c1-12(2)8-19-5-6-23-14(10-19)7-17-15(20)11-18-4-3-13(9-18)16(21)22/h12-14H,3-11H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyJCKMLTUDGRFQDF-UHFFFAOYSA-N
XLogP-0.13
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 119903899) is 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CC(C)CN1CCOC(CNC(=O)CN2CCC(C(=O)O)C2)C1.
What is the InChIKey of 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JCKMLTUDGRFQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-12(2)8-19-5-6-23-14(10-19)7-17-15(20)11-18-4-3-13(9-18)16(21)22/h12-14H,3-11H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119903899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).