1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide

C12H21N3O4 — CID 115439295

IUPAC1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESNCC1(C(=O)N2CC(O)CC2C(N)=O)CCOCC1
InChIInChI=1S/C12H21N3O4/c13-7-12(1-3-19-4-2-12)11(18)15-6-8(16)5-9(15)10(14)17/h8-9,16H,1-7,13H2,(H2,14,17)
InChIKeyAWHFZRKTFIQCRY-UHFFFAOYSA-N
MW271.32 g/mol
LogP-1.81
Rot. Bonds3

About 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide

1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 115439295) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID115439295
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESNCC1(C(=O)N2CC(O)CC2C(N)=O)CCOCC1
InChIInChI=1S/C12H21N3O4/c13-7-12(1-3-19-4-2-12)11(18)15-6-8(16)5-9(15)10(14)17/h8-9,16H,1-7,13H2,(H2,14,17)
InChIKeyAWHFZRKTFIQCRY-UHFFFAOYSA-N
XLogP-1.81
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115453405
(2R,4R)-1-[1-(aminomethyl)cyclobutanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115448609
(2S,4S)-1-[1-(aminomethyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115437924
(2S)-1-[1-(aminomethyl)cycloheptanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115443975
1-(1-aminocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60952992
(2S,4S)-1-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115442265
(2S,4R)-1-(4-aminooxane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 115294948
1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid
CID 115439352
(2R,4R)-1-(3-aminooxolane-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64892840
(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxamide
CID 45116064
4-hydroxy-1-propanoylpyrrolidine-2-carboxamide
CID 64591082
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(aminomethyl)oxan-4-yl]methanone;hydrochloride
CID 120933101

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide (CID 115439295) is 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide is NCC1(C(=O)N2CC(O)CC2C(N)=O)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is AWHFZRKTFIQCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c13-7-12(1-3-19-4-2-12)11(18)15-6-8(16)5-9(15)10(14)17/h8-9,16H,1-7,13H2,(H2,14,17).
What are the key properties of 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?
1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 271.32 g/mol, XLogP of -1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 115439295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).