[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate

C17H24ClNO3 — CID 21014081

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)C(=O)NC1CC1
InChIInChI=1S/C17H24ClNO3/c1-10(14(20)19-13-2-3-13)22-15(21)16-5-11-4-12(6-16)8-17(18,7-11)9-16/h10-13H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,16?,17?/m1/s1
InChIKeyCKEWDRUOEIOMMN-PZEMFWSGSA-N
MW325.84 g/mol
LogP2.77
Rot. Bonds4

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate (PubChem CID 21014081) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
PubChem CID21014081
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)C(=O)NC1CC1
InChIInChI=1S/C17H24ClNO3/c1-10(14(20)19-13-2-3-13)22-15(21)16-5-11-4-12(6-16)8-17(18,7-11)9-16/h10-13H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,16?,17?/m1/s1
InChIKeyCKEWDRUOEIOMMN-PZEMFWSGSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate (CID 21014081) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate is C[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)C(=O)NC1CC1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The InChIKey is CKEWDRUOEIOMMN-PZEMFWSGSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-10(14(20)19-13-2-3-13)22-15(21)16-5-11-4-12(6-16)8-17(18,7-11)9-16/h10-13H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,16?,17?/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 21014081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).