(2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid

C12H21N3O4 — CID 78944972

IUPAC(2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)N1CCC(N2CCOCC2)C1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-9(11(16)17)13-12(18)15-3-2-10(8-15)14-4-6-19-7-5-14/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17)/t9-,10?/m0/s1
InChIKeyDGORQHDQUIVSDC-RGURZIINSA-N
MW271.32 g/mol
LogP-0.42
Rot. Bonds3

About (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid

(2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid (PubChem CID 78944972) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid
PubChem CID78944972
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)N1CCC(N2CCOCC2)C1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-9(11(16)17)13-12(18)15-3-2-10(8-15)14-4-6-19-7-5-14/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17)/t9-,10?/m0/s1
InChIKeyDGORQHDQUIVSDC-RGURZIINSA-N
XLogP-0.42
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107839880
(2R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]propanoic acid
CID 78989393
2-(methylamino)-1-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119858142
(2S)-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 942904
2-[(4-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 61189969
4-hydroxy-1-(3-morpholin-4-ylpyrrolidin-1-yl)pentan-1-one
CID 79193090
4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 76999792
(2R)-3,3-dimethyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103928011
2-methyl-3-(methylamino)-1-(3-morpholin-4-ylpyrrolidin-1-yl)propan-1-one;dihydrochloride
CID 119858160
2,2-dimethyl-3-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 115428804
(2R)-4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 78944969
2,2-dimethyl-1-(3-morpholin-4-ylpyrrolidin-1-yl)propan-1-one
CID 64592238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid (CID 78944972) is (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid is C[C@H](NC(=O)N1CCC(N2CCOCC2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The InChIKey is DGORQHDQUIVSDC-RGURZIINSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-9(11(16)17)13-12(18)15-3-2-10(8-15)14-4-6-19-7-5-14/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
(2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 78944972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).