2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid

C14H27N3O4 — CID 66052543

IUPAC2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N1CC(O)CC1CN(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-4-5-6-12(13(19)20)15-14(21)17-9-11(18)7-10(17)8-16(2)3/h10-12,18H,4-9H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyBKLIOQIOSZXVMW-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.34
Rot. Bonds7

About 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid

2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid (PubChem CID 66052543) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid
PubChem CID66052543
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N1CC(O)CC1CN(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-4-5-6-12(13(19)20)15-14(21)17-9-11(18)7-10(17)8-16(2)3/h10-12,18H,4-9H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyBKLIOQIOSZXVMW-UHFFFAOYSA-N
XLogP0.34
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]pentanoic acid
CID 66052159
2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]butanoic acid
CID 66052740
2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]propanoic acid
CID 66052545
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]hexanoic acid
CID 107146118
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-hydroxybutanoic acid
CID 55128193
2-[[2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]acetyl]amino]acetic acid
CID 66052546
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 107145998
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029
(2S)-2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3-hydroxypropanoic acid
CID 62889558
(2R)-2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3-hydroxypropanoic acid
CID 80757005
2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056619
2-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056203

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid (CID 66052543) is 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)N1CC(O)CC1CN(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid?
The InChIKey is BKLIOQIOSZXVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-4-5-6-12(13(19)20)15-14(21)17-9-11(18)7-10(17)8-16(2)3/h10-12,18H,4-9H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid?
2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid has a molecular weight of 301.39 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 66052543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).