4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid

C14H27N3O4 — CID 66001243

IUPAC4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCCN(CC)C1CCN(C(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C14H27N3O4/c1-4-16(5-2)11-6-7-17(9-11)13(20)15-10-14(3,21)8-12(18)19/h11,21H,4-10H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyFZAHFZAKLMPGOH-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.34
Rot. Bonds7

About 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001243) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001243
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCCN(CC)C1CCN(C(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C14H27N3O4/c1-4-16(5-2)11-6-7-17(9-11)13(20)15-10-14(3,21)8-12(18)19/h11,21H,4-10H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyFZAHFZAKLMPGOH-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

3-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 115428801
3-(diethylamino)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 115663003
4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 106670779
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66002052
3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 115535255
3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid
CID 66001043
2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 63549343
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 103159359
2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetic acid
CID 63175274
3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 66001998
4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001048
4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 104968130

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66001243) is 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid is CCN(CC)C1CCN(C(=O)NCC(C)(O)CC(=O)O)C1.
What is the InChIKey of 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is FZAHFZAKLMPGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-4-16(5-2)11-6-7-17(9-11)13(20)15-10-14(3,21)8-12(18)19/h11,21H,4-10H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic 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 4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).