2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid

C20H19NO5 — CID 19702194

IUPAC2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid
SMILESNC(CC1=CC=CC2=c3ccccc3=COC12)(C(=O)O)C1CC1C(=O)O
InChIInChI=1S/C20H19NO5/c21-20(19(24)25,16-8-15(16)18(22)23)9-11-5-3-7-14-13-6-2-1-4-12(13)10-26-17(11)14/h1-7,10,15-17H,8-9,21H2,(H,22,23)(H,24,25)
InChIKeyZQSFKMHQXQJKSN-UHFFFAOYSA-N
MW353.37 g/mol
LogP0.36
Rot. Bonds5

About 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid

2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid (PubChem CID 19702194) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid
PubChem CID19702194
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid
SMILESNC(CC1=CC=CC2=c3ccccc3=COC12)(C(=O)O)C1CC1C(=O)O
InChIInChI=1S/C20H19NO5/c21-20(19(24)25,16-8-15(16)18(22)23)9-11-5-3-7-14-13-6-2-1-4-12(13)10-26-17(11)14/h1-7,10,15-17H,8-9,21H2,(H,22,23)(H,24,25)
InChIKeyZQSFKMHQXQJKSN-UHFFFAOYSA-N
XLogP0.36
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid (CID 19702194) is 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid is NC(CC1=CC=CC2=c3ccccc3=COC12)(C(=O)O)C1CC1C(=O)O.
What is the InChIKey of 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZQSFKMHQXQJKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c21-20(19(24)25,16-8-15(16)18(22)23)9-11-5-3-7-14-13-6-2-1-4-12(13)10-26-17(11)14/h1-7,10,15-17H,8-9,21H2,(H,22,23)(H,24,25).
What are the key properties of 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid?
2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4aH-benzo[c]chromen-4-yl)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19702194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).