cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid

C12H16N2O3 — CID 106384464

IUPACcis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C12H16N2O3/c1-12(2)8(9(12)11(16)17)10(15)14-6-7-3-4-13-5-7/h3-5,8-9,13H,6H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1
InChIKeyCISYUVFAPNFDGH-BDAKNGLRSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds4

About cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 106384464) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID106384464
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C12H16N2O3/c1-12(2)8(9(12)11(16)17)10(15)14-6-7-3-4-13-5-7/h3-5,8-9,13H,6H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1
InChIKeyCISYUVFAPNFDGH-BDAKNGLRSA-N
XLogP0.99
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114181906
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 114181898
cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122112666
2,2-dimethyl-3-[(5-methylfuran-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835246
N-(1H-pyrrol-3-ylmethyl)cycloheptanecarboxamide
CID 106385859
N-(1H-pyrrol-3-ylmethyl)propanamide
CID 110782638
2-amino-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 83530042
3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835040

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 106384464) is cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1cc[nH]c1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is CISYUVFAPNFDGH-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2)8(9(12)11(16)17)10(15)14-6-7-3-4-13-5-7/h3-5,8-9,13H,6H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106384464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).