[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate

C21H27NO3 — CID 7514446

IUPAC[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1
InChIInChI=1S/C21H27NO3/c1-14(19(23)22-13-15-5-3-2-4-6-15)25-20(24)21-10-16-7-17(11-21)9-18(8-16)12-21/h2-6,14,16-18H,7-13H2,1H3,(H,22,23)/t14-,16?,17?,18?,21?/m1/s1
InChIKeyHIWBVCIPKGJBQG-RWLLOJOVSA-N
MW341.45 g/mol
LogP3.45
Rot. Bonds5

About [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate (PubChem CID 7514446) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
PubChem CID7514446
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1
InChIInChI=1S/C21H27NO3/c1-14(19(23)22-13-15-5-3-2-4-6-15)25-20(24)21-10-16-7-17(11-21)9-18(8-16)12-21/h2-6,14,16-18H,7-13H2,1H3,(H,22,23)/t14-,16?,17?,18?,21?/m1/s1
InChIKeyHIWBVCIPKGJBQG-RWLLOJOVSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947500
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 18091698
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661448
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 55417583
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873769
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271041
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 30402263
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate (CID 7514446) is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate is C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The InChIKey is HIWBVCIPKGJBQG-RWLLOJOVSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14(19(23)22-13-15-5-3-2-4-6-15)25-20(24)21-10-16-7-17(11-21)9-18(8-16)12-21/h2-6,14,16-18H,7-13H2,1H3,(H,22,23)/t14-,16?,17?,18?,21?/m1/s1.
What are the key properties of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 7514446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).