2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid

C14H21N3O3 — CID 106813515

IUPAC2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
SMILESCn1cccc1C(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C14H21N3O3/c1-16-6-3-5-12(16)14(20)17-7-2-4-11(10-17)8-15-9-13(18)19/h3,5-6,11,15H,2,4,7-10H2,1H3,(H,18,19)
InChIKeyVWADOJGKGGIASQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.55
Rot. Bonds5

About 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813515) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106813515
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
SMILESCn1cccc1C(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C14H21N3O3/c1-16-6-3-5-12(16)14(20)17-7-2-4-11(10-17)8-15-9-13(18)19/h3,5-6,11,15H,2,4,7-10H2,1H3,(H,18,19)
InChIKeyVWADOJGKGGIASQ-UHFFFAOYSA-N
XLogP0.55
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813559
ethyl 3-[(3S)-1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]propanoate
CID 97240405
2-[1-(1-cyclopropylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid
CID 62689740
2-[[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813533
[4-[[(3S)-1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097621
2-[[1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813539
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone
CID 124684688
N-[[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210419
[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 125002143
2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813685
(1-ethylpyrrol-2-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63240558
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 63250656

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid (CID 106813515) is 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid is Cn1cccc1C(=O)N1CCCC(CNCC(=O)O)C1.
What is the InChIKey of 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is VWADOJGKGGIASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16-6-3-5-12(16)14(20)17-7-2-4-11(10-17)8-15-9-13(18)19/h3,5-6,11,15H,2,4,7-10H2,1H3,(H,18,19).
What are the key properties of 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).