4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid

C14H27N3O3 — CID 65287791

IUPAC4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
SMILESCN1CCC(NC(=O)NCCC(C)(C)CCC(=O)O)C1
InChIInChI=1S/C14H27N3O3/c1-14(2,6-4-12(18)19)7-8-15-13(20)16-11-5-9-17(3)10-11/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyICEJFMBDYVJYQZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.27
Rot. Bonds7

About 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid

4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid (PubChem CID 65287791) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
PubChem CID65287791
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
SMILESCN1CCC(NC(=O)NCCC(C)(C)CCC(=O)O)C1
InChIInChI=1S/C14H27N3O3/c1-14(2,6-4-12(18)19)7-8-15-13(20)16-11-5-9-17(3)10-11/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyICEJFMBDYVJYQZ-UHFFFAOYSA-N
XLogP1.27
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 54950039
1-(2-hydroxyethyl)-3-(1-methylpyrrolidin-3-yl)urea
CID 117234415
1-(2-fluoroethyl)-3-(1-methylpyrrolidin-3-yl)urea
CID 131065223
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
4-methyl-4-[(1-methylpiperidin-3-yl)carbamoylamino]pentanoic acid
CID 62049456
7-[(1-methylpiperidin-3-yl)carbamoylamino]heptanoic acid
CID 61223092
6-[(4-aminopiperidine-1-carbonyl)amino]-4,4-dimethylhexanoic acid
CID 65289949
3-methyl-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 64702434
6-[(4-ethylpiperidine-1-carbonyl)amino]-4,4-dimethylhexanoic acid
CID 65290004
4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid
CID 61465139
5-[(1-methylpyrrolidin-3-yl)amino]-5-oxopentanoic acid
CID 61462313
6-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-4,4-dimethylhexanoic acid
CID 79180887

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid (CID 65287791) is 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid is CN1CCC(NC(=O)NCCC(C)(C)CCC(=O)O)C1.
What is the InChIKey of 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid?
The InChIKey is ICEJFMBDYVJYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,6-4-12(18)19)7-8-15-13(20)16-11-5-9-17(3)10-11/h11H,4-10H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid?
4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 65287791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).