[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

C19H30N2O5 — CID 98277313

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H30N2O5/c1-12(2)3-4-20-17(24)21-15(22)10-26-16(23)18-6-13-5-14(7-18)9-19(25,8-13)11-18/h12-14,25H,3-11H2,1-2H3,(H2,20,21,22,24)/t13-,14-,18?,19?/m1/s1
InChIKeyCVVJHFOOOOZCLW-CXTCDGGRSA-N
MW366.46 g/mol
LogP1.73
Rot. Bonds6

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98277313) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID98277313
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H30N2O5/c1-12(2)3-4-20-17(24)21-15(22)10-26-16(23)18-6-13-5-14(7-18)9-19(25,8-13)11-18/h12-14,25H,3-11H2,1-2H3,(H2,20,21,22,24)/t13-,14-,18?,19?/m1/s1
InChIKeyCVVJHFOOOOZCLW-CXTCDGGRSA-N
XLogP1.73
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489736
[2-oxo-2-(propylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 21268393
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833164
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447991
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 23350592
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489777
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 98277313) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is CC(C)CCNC(=O)NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is CVVJHFOOOOZCLW-CXTCDGGRSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-12(2)3-4-20-17(24)21-15(22)10-26-16(23)18-6-13-5-14(7-18)9-19(25,8-13)11-18/h12-14,25H,3-11H2,1-2H3,(H2,20,21,22,24)/t13-,14-,18?,19?/m1/s1.
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98277313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).