2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid

C20H21NO5 — CID 103775196

IUPAC2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid
SMILESCC1(C)CC(NC(=O)OCc2ccccc2)(C(=O)O)c2ccccc2O1
InChIInChI=1S/C20H21NO5/c1-19(2)13-20(17(22)23,15-10-6-7-11-16(15)26-19)21-18(24)25-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySLDINVSPARUWQT-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.45
Rot. Bonds4

About 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid

2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid (PubChem CID 103775196) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid
PubChem CID103775196
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid
SMILESCC1(C)CC(NC(=O)OCc2ccccc2)(C(=O)O)c2ccccc2O1
InChIInChI=1S/C20H21NO5/c1-19(2)13-20(17(22)23,15-10-6-7-11-16(15)26-19)21-18(24)25-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySLDINVSPARUWQT-UHFFFAOYSA-N
XLogP3.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149890
benzyl N-(1-carbamoyl-2,3-dihydroinden-1-yl)carbamate
CID 67850234
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid
CID 159072303
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-(1,6-dimethyl-2,3-dihydroinden-1-yl)carbamate
CID 145156063
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 103670874
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid (CID 103775196) is 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid is CC1(C)CC(NC(=O)OCc2ccccc2)(C(=O)O)c2ccccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid?
The InChIKey is SLDINVSPARUWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-19(2)13-20(17(22)23,15-10-6-7-11-16(15)26-19)21-18(24)25-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid?
2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid is sourced from PubChem (CID 103775196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).