3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H17NO4 — CID 107214281

IUPAC3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C11H17NO4/c1-11(2)7(8(11)10(15)16)9(14)12-4-3-6(13)5-12/h6-8,13H,3-5H2,1-2H3,(H,15,16)/t6-,7?,8?/m0/s1
InChIKeyJKOJKOSSQZGCRS-KKMMWDRVSA-N
MW227.26 g/mol
LogP-0.06
Rot. Bonds2

About 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 107214281) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID107214281
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C11H17NO4/c1-11(2)7(8(11)10(15)16)9(14)12-4-3-6(13)5-12/h6-8,13H,3-5H2,1-2H3,(H,15,16)/t6-,7?,8?/m0/s1
InChIKeyJKOJKOSSQZGCRS-KKMMWDRVSA-N
XLogP-0.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 103531286
cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674236
cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 122066663
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
3-(4-acetylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25219924
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845
3-(3-ethyl-4-methylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836583
3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834840
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065833
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
CID 130162770

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 107214281) is 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)N1CC[C@H](O)C1.
What is the InChIKey of 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JKOJKOSSQZGCRS-KKMMWDRVSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2)7(8(11)10(15)16)9(14)12-4-3-6(13)5-12/h6-8,13H,3-5H2,1-2H3,(H,15,16)/t6-,7?,8?/m0/s1.
What are the key properties of 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 107214281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).