cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C20H26N2O4 — CID 124769915

IUPACcis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(C[C@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C20H26N2O4/c1-20(2)16(17(20)19(24)25)18(23)22-9-7-21(8-10-22)12-14-11-13-5-3-4-6-15(13)26-14/h3-6,14,16-17H,7-12H2,1-2H3,(H,24,25)/t14-,16-,17+/m1/s1
InChIKeyDIGCUCQGFAZLBE-OIISXLGYSA-N
MW358.44 g/mol
LogP1.49
Rot. Bonds4

About cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 124769915) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID124769915
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namecis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(C[C@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C20H26N2O4/c1-20(2)16(17(20)19(24)25)18(23)22-9-7-21(8-10-22)12-14-11-13-5-3-4-6-15(13)26-14/h3-6,14,16-17H,7-12H2,1-2H3,(H,24,25)/t14-,16-,17+/m1/s1
InChIKeyDIGCUCQGFAZLBE-OIISXLGYSA-N
XLogP1.49
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidine-3-carboxylic acid
CID 66364000
2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]propan-1-amine
CID 66347219
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-4-one
CID 55052644
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine
CID 80675136
1-(2-chloroethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane
CID 66364035
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065822
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylazetidin-3-ol
CID 66363634
N-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-4-ylidene]hydroxylamine
CID 66365727
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390415
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrole-2-carboxylic acid
CID 62234275
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,4-diazepane
CID 80667627

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 124769915) is cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(C[C@H]2Cc3ccccc3O2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DIGCUCQGFAZLBE-OIISXLGYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2)16(17(20)19(24)25)18(23)22-9-7-21(8-10-22)12-14-11-13-5-3-4-6-15(13)26-14/h3-6,14,16-17H,7-12H2,1-2H3,(H,24,25)/t14-,16-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124769915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).