[(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate

C21H26ClNO3 — CID 7190987

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Cl
InChIInChI=1S/C21H26ClNO3/c1-13(17-4-2-3-5-18(17)22)26-19(24)12-23-20(25)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyIQEMTYBNRCPRKZ-JHMRYYBSSA-N
MW375.90 g/mol
LogP4.28
Rot. Bonds5

About [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate

[(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 7190987) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID7190987
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Cl
InChIInChI=1S/C21H26ClNO3/c1-13(17-4-2-3-5-18(17)22)26-19(24)12-23-20(25)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyIQEMTYBNRCPRKZ-JHMRYYBSSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7879449
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846864
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate
CID 55485926
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190874
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 41152286
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190763
[(1S)-1-phenylethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755317
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 41259667
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190702
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190728
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190589

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate (CID 7190987) is [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate is C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is IQEMTYBNRCPRKZ-JHMRYYBSSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-13(17-4-2-3-5-18(17)22)26-19(24)12-23-20(25)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,21?/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate?
[(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 375.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 7190987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).