2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid

C20H29NO4 — CID 165492107

IUPAC2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
SMILESCC1(C)CC(NC(=O)OCc2ccccc2)C(CC(=O)O)C(C)(C)C1
InChIInChI=1S/C20H29NO4/c1-19(2)11-16(15(10-17(22)23)20(3,4)13-19)21-18(24)25-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyMNSYBCWMTMKKIP-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.22
Rot. Bonds5

About 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid

2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid (PubChem CID 165492107) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
PubChem CID165492107
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
SMILESCC1(C)CC(NC(=O)OCc2ccccc2)C(CC(=O)O)C(C)(C)C1
InChIInChI=1S/C20H29NO4/c1-19(2)11-16(15(10-17(22)23)20(3,4)13-19)21-18(24)25-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyMNSYBCWMTMKKIP-UHFFFAOYSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid (CID 165492107) is 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid is CC1(C)CC(NC(=O)OCc2ccccc2)C(CC(=O)O)C(C)(C)C1.
What is the InChIKey of 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The InChIKey is MNSYBCWMTMKKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-19(2)11-16(15(10-17(22)23)20(3,4)13-19)21-18(24)25-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,4,4-tetramethyl-6-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 165492107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).