1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C11H17NO3S — CID 80743662

IUPAC1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(CNC(=O)C2(C(=O)O)CC2)CCCS1
InChIInChI=1S/C11H17NO3S/c1-10(3-2-6-16-10)7-12-8(13)11(4-5-11)9(14)15/h2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyQWMYUTCYKIZQNM-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.25
Rot. Bonds4

About 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 80743662) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID80743662
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(CNC(=O)C2(C(=O)O)CC2)CCCS1
InChIInChI=1S/C11H17NO3S/c1-10(3-2-6-16-10)7-12-8(13)11(4-5-11)9(14)15/h2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyQWMYUTCYKIZQNM-UHFFFAOYSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylthiolan-2-yl)methyl]cyclopropanecarboxamide
CID 80528490
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide
CID 113310160
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
1-cyclobutyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115694325
2-[cyclopropyl-[(2-methylthiolan-2-yl)methylcarbamoyl]amino]acetic acid
CID 80743539
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 80743662) is 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(CNC(=O)C2(C(=O)O)CC2)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QWMYUTCYKIZQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-10(3-2-6-16-10)7-12-8(13)11(4-5-11)9(14)15/h2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 80743662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).