[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).