[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate

C19H27ClN2O4 — CID 23351981

IUPAC[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESNC(=O)[C@@H]1CCCCN1C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H27ClN2O4/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(25)26-10-15(23)22-4-2-1-3-14(22)16(21)24/h12-14H,1-11H2,(H2,21,24)/t12-,13-,14-,18?,19?/m0/s1
InChIKeyBEUSYEMEENRTAQ-HQIQFYROSA-N
MW382.89 g/mol
LogP1.97
Rot. Bonds4

About [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate (PubChem CID 23351981) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
PubChem CID23351981
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESNC(=O)[C@@H]1CCCCN1C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H27ClN2O4/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(25)26-10-15(23)22-4-2-1-3-14(22)16(21)24/h12-14H,1-11H2,(H2,21,24)/t12-,13-,14-,18?,19?/m0/s1
InChIKeyBEUSYEMEENRTAQ-HQIQFYROSA-N
XLogP1.97
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843965
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642134
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperidine-2-carboxamide
CID 79607257
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578
1-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperidine-2-carboxamide
CID 112604323
1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 89120166
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843933
4-(2-carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 43222532
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98486063
1-propanoylpiperidine-2-carboxamide
CID 60717244
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843970

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate (CID 23351981) is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate is NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The InChIKey is BEUSYEMEENRTAQ-HQIQFYROSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(25)26-10-15(23)22-4-2-1-3-14(22)16(21)24/h12-14H,1-11H2,(H2,21,24)/t12-,13-,14-,18?,19?/m0/s1.
What are the key properties of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 23351981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).