[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate

C17H26N2O4 — CID 7514502

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
SMILESCC(C)[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC(N)=O
InChIInChI=1S/C17H26N2O4/c1-9(2)13(14(20)19-16(18)22)23-15(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-13H,3-8H2,1-2H3,(H3,18,19,20,22)/t10?,11?,12?,13-,17?/m1/s1
InChIKeyRXPVNTBQVOSUDZ-CQCMJFKXSA-N
MW322.41 g/mol
LogP1.97
Rot. Bonds4

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate (PubChem CID 7514502) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
PubChem CID7514502
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
SMILESCC(C)[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC(N)=O
InChIInChI=1S/C17H26N2O4/c1-9(2)13(14(20)19-16(18)22)23-15(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-13H,3-8H2,1-2H3,(H3,18,19,20,22)/t10?,11?,12?,13-,17?/m1/s1
InChIKeyRXPVNTBQVOSUDZ-CQCMJFKXSA-N
XLogP1.97
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate (CID 7514502) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate is CC(C)[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate?
The InChIKey is RXPVNTBQVOSUDZ-CQCMJFKXSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-9(2)13(14(20)19-16(18)22)23-15(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-13H,3-8H2,1-2H3,(H3,18,19,20,22)/t10?,11?,12?,13-,17?/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 7514502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).