cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid

C15H27N3O3 — CID 95859643

IUPACcis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(CCCNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1
InChIInChI=1S/C15H27N3O3/c1-15(2)11(12(15)14(20)21)13(19)16-5-4-6-18-9-7-17(3)8-10-18/h11-12H,4-10H2,1-3H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyVSEIATKRXZRGLQ-NWDGAFQWSA-N
MW297.40 g/mol
LogP0.10
Rot. Bonds6

About cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95859643) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95859643
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(CCCNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1
InChIInChI=1S/C15H27N3O3/c1-15(2)11(12(15)14(20)21)13(19)16-5-4-6-18-9-7-17(3)8-10-18/h11-12H,4-10H2,1-3H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyVSEIATKRXZRGLQ-NWDGAFQWSA-N
XLogP0.10
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859644
2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106305204
3-[2-(methanesulfonamido)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836137
N-[4-(4-methylpiperazin-1-yl)butyl]acetamide
CID 110459248
N-[3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 55150802
2,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 60707604
N-[3-(4-methylpiperazin-1-yl)propyl]-3-oxobutanamide
CID 61251319
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 55104284
2,2-dimethyl-3-[2-(methylsulfamoyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106334718
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 111433877
2-bromo-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 114328411
cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066835

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid (CID 95859643) is cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid is CN1CCN(CCCNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is VSEIATKRXZRGLQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-15(2)11(12(15)14(20)21)13(19)16-5-4-6-18-9-7-17(3)8-10-18/h11-12H,4-10H2,1-3H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95859643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).