cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C19H26N2O3 — CID 122066110

IUPACcis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1CN(Cc2ccccc2)CC1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C19H26N2O3/c1-12-9-21(10-13-7-5-4-6-8-13)11-14(12)20-17(22)15-16(18(23)24)19(15,2)3/h4-8,12,14-16H,9-11H2,1-3H3,(H,20,22)(H,23,24)/t12?,14?,15-,16+/m0/s1
InChIKeyDNTPPCVYZICVER-DISOXQEGSA-N
MW330.43 g/mol
LogP1.98
Rot. Bonds5

About cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066110) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066110
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namecis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1CN(Cc2ccccc2)CC1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C19H26N2O3/c1-12-9-21(10-13-7-5-4-6-8-13)11-14(12)20-17(22)15-16(18(23)24)19(15,2)3/h4-8,12,14-16H,9-11H2,1-3H3,(H,20,22)(H,23,24)/t12?,14?,15-,16+/m0/s1
InChIKeyDNTPPCVYZICVER-DISOXQEGSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429507
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
CID 124829531
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
(2S)-N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-4-methylmorpholine-2-carboxamide
CID 124732140
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 98889493
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]thiadiazole-4-carboxamide
CID 129429409
(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129429562

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066110) is cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1CN(Cc2ccccc2)CC1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DNTPPCVYZICVER-DISOXQEGSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12-9-21(10-13-7-5-4-6-8-13)11-14(12)20-17(22)15-16(18(23)24)19(15,2)3/h4-8,12,14-16H,9-11H2,1-3H3,(H,20,22)(H,23,24)/t12?,14?,15-,16+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).