[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate

C20H24Cl2N2O3 — CID 175009678

IUPAC[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate
SMILESNC(=O)OCC(=O)NC(c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3
InChIInChI=1S/C20H24Cl2N2O3/c21-19-7-12-6-14(9-19)16(20(22,8-12)11-19)17(13-4-2-1-3-5-13)24-15(25)10-27-18(23)26/h1-5,12,14,16-17H,6-11H2,(H2,23,26)(H,24,25)/t12-,14+,16-,17?,19+,20+/m1/s1
InChIKeyCJXLUJHRWLMAOM-FZNZMBDPSA-N
MW411.33 g/mol
LogP3.73
Rot. Bonds5

About [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate

[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate (PubChem CID 175009678) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate.

Molecular Properties

Compound Name[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate
PubChem CID175009678
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Name[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate
SMILESNC(=O)OCC(=O)NC(c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3
InChIInChI=1S/C20H24Cl2N2O3/c21-19-7-12-6-14(9-19)16(20(22,8-12)11-19)17(13-4-2-1-3-5-13)24-15(25)10-27-18(23)26/h1-5,12,14,16-17H,6-11H2,(H2,23,26)(H,24,25)/t12-,14+,16-,17?,19+,20+/m1/s1
InChIKeyCJXLUJHRWLMAOM-FZNZMBDPSA-N
XLogP3.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide
CID 142441199
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide
CID 142441727
(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane
CID 157247670
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
CID 142524664
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]hexanamide
CID 146620159
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
(1S,2R,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-1,5-dichloroadamantane
CID 146620195
(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane
CID 175451297
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine
CID 161473099
(1R,2R,3R,5R,7R)-5-chloro-2-(1-phenylethyl)adamantan-1-ol
CID 10017134

Frequently Asked Questions

What is the IUPAC name of [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate?
The IUPAC name of [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate (CID 175009678) is [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate.
What is the SMILES notation for [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate?
The canonical SMILES for [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate is NC(=O)OCC(=O)NC(c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3.
What is the InChIKey of [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate?
The InChIKey is CJXLUJHRWLMAOM-FZNZMBDPSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c21-19-7-12-6-14(9-19)16(20(22,8-12)11-19)17(13-4-2-1-3-5-13)24-15(25)10-27-18(23)26/h1-5,12,14,16-17H,6-11H2,(H2,23,26)(H,24,25)/t12-,14+,16-,17?,19+,20+/m1/s1.
What are the key properties of [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate?
[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate has a molecular weight of 411.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate is sourced from PubChem (CID 175009678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).