2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C16H17NO4 — CID 120701736

IUPAC2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1c([C@@H](C)NC(=O)C2CC2C(=O)O)oc2ccccc12
InChIInChI=1S/C16H17NO4/c1-8-10-5-3-4-6-13(10)21-14(8)9(2)17-15(18)11-7-12(11)16(19)20/h3-6,9,11-12H,7H2,1-2H3,(H,17,18)(H,19,20)/t9-,11?,12?/m1/s1
InChIKeyQKJJHPOMQFALBH-OIKLOGQESA-N
MW287.31 g/mol
LogP2.64
Rot. Bonds4

About 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 120701736) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID120701736
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1c([C@@H](C)NC(=O)C2CC2C(=O)O)oc2ccccc12
InChIInChI=1S/C16H17NO4/c1-8-10-5-3-4-6-13(10)21-14(8)9(2)17-15(18)11-7-12(11)16(19)20/h3-6,9,11-12H,7H2,1-2H3,(H,17,18)(H,19,20)/t9-,11?,12?/m1/s1
InChIKeyQKJJHPOMQFALBH-OIKLOGQESA-N
XLogP2.64
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]oxane-4-carboxamide
CID 99833499
(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926133
1-amino-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119737250
1-(3-methoxycyclobutyl)-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532954
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(2-methyloxan-4-yl)urea
CID 166533084
(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide
CID 52517437
N-methyl-4-[1-(3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
CID 166532094
2-methyl-3-(methylamino)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119737278
(2S)-2-amino-3,3-dimethyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide
CID 119737273
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyloxetan-3-yl)urea
CID 166532779
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 166532068
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 166532520

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 120701736) is 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is Cc1c([C@@H](C)NC(=O)C2CC2C(=O)O)oc2ccccc12.
What is the InChIKey of 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QKJJHPOMQFALBH-OIKLOGQESA-N. The full InChI is InChI=1S/C16H17NO4/c1-8-10-5-3-4-6-13(10)21-14(8)9(2)17-15(18)11-7-12(11)16(19)20/h3-6,9,11-12H,7H2,1-2H3,(H,17,18)(H,19,20)/t9-,11?,12?/m1/s1.
What are the key properties of 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120701736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).