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

C18H23NO4 — CID 122066668

IUPACcis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC1CCOC(c2ccccc2)C1
InChIInChI=1S/C18H23NO4/c1-18(2)14(15(18)17(21)22)16(20)19-12-8-9-23-13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3,(H,19,20)(H,21,22)/t12?,13?,14-,15+/m1/s1
InChIKeyCTYZFCCJICZTNF-CVSAEHQPSA-N
MW317.38 g/mol
LogP2.38
Rot. Bonds4

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

cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122066668) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122066668
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC1CCOC(c2ccccc2)C1
InChIInChI=1S/C18H23NO4/c1-18(2)14(15(18)17(21)22)16(20)19-12-8-9-23-13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3,(H,19,20)(H,21,22)/t12?,13?,14-,15+/m1/s1
InChIKeyCTYZFCCJICZTNF-CVSAEHQPSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 122066668) is cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC1CCOC(c2ccccc2)C1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CTYZFCCJICZTNF-CVSAEHQPSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)14(15(18)17(21)22)16(20)19-12-8-9-23-13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3,(H,19,20)(H,21,22)/t12?,13?,14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).