[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate

C21H29NO5 — CID 174445541

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate
SMILESCCC(=O)OCc1cccc(C2CCCCC2=O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-5-18(24)26-13-14-9-8-11-16(15-10-6-7-12-17(15)23)19(14)22-20(25)27-21(2,3)4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,22,25)
InChIKeyHMCHAUJJGNFXLM-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.71
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate (PubChem CID 174445541) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate
PubChem CID174445541
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate
SMILESCCC(=O)OCc1cccc(C2CCCCC2=O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-5-18(24)26-13-14-9-8-11-16(15-10-6-7-12-17(15)23)19(14)22-20(25)27-21(2,3)4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,22,25)
InChIKeyHMCHAUJJGNFXLM-UHFFFAOYSA-N
XLogP4.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate
CID 174783944
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
tert-butyl N-(2-piperidin-2-ylphenyl)carbamate
CID 45357060
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142089370
methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177027428
tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
CID 107240333
tert-butyl N-[2-methoxy-6-(2-oxopropyl)phenyl]carbamate
CID 175297517
2-(2-methoxyphenyl)cycloheptan-1-one
CID 44718991

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate (CID 174445541) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate is CCC(=O)OCc1cccc(C2CCCCC2=O)c1NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate?
The InChIKey is HMCHAUJJGNFXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-18(24)26-13-14-9-8-11-16(15-10-6-7-12-17(15)23)19(14)22-20(25)27-21(2,3)4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,22,25).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate has a molecular weight of 375.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate is sourced from PubChem (CID 174445541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).