[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate

C23H28N2O4 — CID 9408244

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)NC(=O)NC1CC1
InChIInChI=1S/C23H28N2O4/c26-19(25-21(28)24-18-6-7-18)13-29-20(27)23-11-15-8-16(12-23)10-22(9-15,14-23)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2,(H2,24,25,26,28)/t15-,16+,22?,23?
InChIKeyXUHMMWSCKCVAPG-IWENEADUSA-N
MW396.49 g/mol
LogP3.06
Rot. Bonds5

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate (PubChem CID 9408244) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
PubChem CID9408244
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)NC(=O)NC1CC1
InChIInChI=1S/C23H28N2O4/c26-19(25-21(28)24-18-6-7-18)13-29-20(27)23-11-15-8-16(12-23)10-22(9-15,14-23)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2,(H2,24,25,26,28)/t15-,16+,22?,23?
InChIKeyXUHMMWSCKCVAPG-IWENEADUSA-N
XLogP3.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2432351
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 4841269
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838
methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2451896
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 3374560
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
CID 175628303

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate (CID 9408244) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)NC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The InChIKey is XUHMMWSCKCVAPG-IWENEADUSA-N. The full InChI is InChI=1S/C23H28N2O4/c26-19(25-21(28)24-18-6-7-18)13-29-20(27)23-11-15-8-16(12-23)10-22(9-15,14-23)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2,(H2,24,25,26,28)/t15-,16+,22?,23?.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 9408244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).