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

C22H28ClNO3 — CID 9271041

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H28ClNO3/c1-15(19(25)24(2)13-16-6-4-3-5-7-16)27-20(26)21-9-17-8-18(10-21)12-22(23,11-17)14-21/h3-7,15,17-18H,8-14H2,1-2H3/t15-,17-,18+,21?,22?/m0/s1
InChIKeyICAWCPWTUUMHOK-KXYZOEOQSA-N
MW389.92 g/mol
LogP4.15
Rot. Bonds5

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

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 9271041) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID9271041
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H28ClNO3/c1-15(19(25)24(2)13-16-6-4-3-5-7-16)27-20(26)21-9-17-8-18(10-21)12-22(23,11-17)14-21/h3-7,15,17-18H,8-14H2,1-2H3/t15-,17-,18+,21?,22?/m0/s1
InChIKeyICAWCPWTUUMHOK-KXYZOEOQSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.15
H-Bond Donors ≤ 50
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 [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 9271041) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate is C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is ICAWCPWTUUMHOK-KXYZOEOQSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-15(19(25)24(2)13-16-6-4-3-5-7-16)27-20(26)21-9-17-8-18(10-21)12-22(23,11-17)14-21/h3-7,15,17-18H,8-14H2,1-2H3/t15-,17-,18+,21?,22?/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 389.92 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 9271041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).