4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate

C22H32NO6- — CID 140941495

IUPAC4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate
SMILESCC1(OC(=O)NC(CC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)[O-])CCCCC1
InChIInChI=1S/C22H33NO6/c1-21(5-3-2-4-6-21)29-20(27)23-17(19(25)26)10-18(24)28-22-11-14-7-15(12-22)9-16(8-14)13-22/h14-17H,2-13H2,1H3,(H,23,27)(H,25,26)/p-1
InChIKeyZMVHBPPNDUUDQJ-UHFFFAOYSA-M
MW406.50 g/mol
LogP2.46
Rot. Bonds6

About 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate

4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 140941495) has the molecular formula C22H32NO6- and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate
PubChem CID140941495
Molecular FormulaC22H32NO6-
Molecular Weight406.50 g/mol
Exact Mass406.22
IUPAC Name4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate
SMILESCC1(OC(=O)NC(CC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)[O-])CCCCC1
InChIInChI=1S/C22H33NO6/c1-21(5-3-2-4-6-21)29-20(27)23-17(19(25)26)10-18(24)28-22-11-14-7-15(12-22)9-16(8-14)13-22/h14-17H,2-13H2,1H3,(H,23,27)(H,25,26)/p-1
InChIKeyZMVHBPPNDUUDQJ-UHFFFAOYSA-M
XLogP2.46
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate
CID 57331069
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
(1-methylcyclohexyl) N-[2-[(1-methylcyclohexyl)oxycarbonylamino]ethyl]carbamate
CID 59584170
methyl (1-methylcycloheptyl) carbonate
CID 172553116
1-(1-methylcyclohexyl)adamantane carbonate
CID 22447747
3-methyl-4-(1-methylcyclopentyl)oxy-4-oxobutanoic acid
CID 155669879
(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate
CID 22788826
1-adamantyl but-3-ynoate
CID 21242153
methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate
CID 22173579
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
bis(1-methylcyclohexyl) oxalate
CID 154101354
(2R)-2-(adamantane-1-carbonylamino)-4-methylpentanoate
CID 7128707

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate (CID 140941495) is 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate is CC1(OC(=O)NC(CC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)[O-])CCCCC1.
What is the InChIKey of 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is ZMVHBPPNDUUDQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H33NO6/c1-21(5-3-2-4-6-21)29-20(27)23-17(19(25)26)10-18(24)28-22-11-14-7-15(12-22)9-16(8-14)13-22/h14-17H,2-13H2,1H3,(H,23,27)(H,25,26)/p-1.
What are the key properties of 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate?
4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 406.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 140941495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).