2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

C16H21NO5 — CID 165446641

IUPAC2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C2CC2(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(13(18)19)9-12(16)10-5-7-11(21-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyQEBUXQBEHFTHLB-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.53
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (PubChem CID 165446641) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
PubChem CID165446641
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C2CC2(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(13(18)19)9-12(16)10-5-7-11(21-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyQEBUXQBEHFTHLB-UHFFFAOYSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (CID 165446641) is 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is COc1ccc(C2CC2(NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is QEBUXQBEHFTHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(13(18)19)9-12(16)10-5-7-11(21-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 165446641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).