cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H22N2O5S — CID 122066651

IUPACcis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H22N2O5S/c1-13(2)9(10(13)12(17)18)11(16)14-6-8-4-5-15(7-8)21(3,19)20/h8-10H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t8?,9-,10+/m1/s1
InChIKeyPNHAVLZGYMHZDS-XVBQNVSMSA-N
MW318.40 g/mol
LogP-0.26
Rot. Bonds5

About cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122066651) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122066651
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H22N2O5S/c1-13(2)9(10(13)12(17)18)11(16)14-6-8-4-5-15(7-8)21(3,19)20/h8-10H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t8?,9-,10+/m1/s1
InChIKeyPNHAVLZGYMHZDS-XVBQNVSMSA-N
XLogP-0.26
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 167842346
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CID 122065336
5-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylcarbamoyl]thiophene-2-carboxylic acid
CID 129468254
1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea
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2-(1-methylsulfonylpyrrolidin-3-yl)acetohydrazide
CID 84686765
N-[2-(1-methylsulfonylpyrrolidin-3-yl)ethyl]acetamide
CID 155154969
2-methyl-N-[2-(1-methylsulfonylpyrrolidin-3-yl)ethyl]propanamide
CID 164739907
N-[(4-ethylcyclohexyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 48861702
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 79612064
trans-(1S,3S)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859644
2,2-dimethyl-3-(oxan-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835049
[1-(methylsulfamoyl)piperidin-4-yl]methylcarbamic acid
CID 130277576

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 122066651) is cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCC1CCN(S(C)(=O)=O)C1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PNHAVLZGYMHZDS-XVBQNVSMSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-13(2)9(10(13)12(17)18)11(16)14-6-8-4-5-15(7-8)21(3,19)20/h8-10H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t8?,9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).